2-Nitrophenol

HCID 6947CAS 25154-55-6

기본 정보

표준 SMILES
O=[N+]([O-])c1ccccc1O
InChIKey
IQUPABOKLQSFBK-UHFFFAOYSA-N
분자식
C6H5NO3
평균 분자량
139.11 g/mol
단동위원소 질량
139.02694302

개요

2-nitrophenol is a yellow solid. Sinks in and mixes slowly with water. (USCG, 1999)

이름 및 식별자

우선 이름
2-Nitrophenol
IUPAC
2-nitrophenol
영어명
2-Nitrophenol
분자식
C6H5NO3
분자량
139.1088

이름 및 동의어

2-NITROPHENOLo-Nitrophenol88-75-52-HydroxynitrobenzenePhenol, 2-nitro-o-HydroxynitrobenzenePhenol, o-nitro-o-Nitrofenolortho-nitrophenolDTXSID1021790BD148E95KDNSC-1552
이름 더 보기
DTXCID201790CHEBI:16260RefChem:910143201-857-5NITROPHENOL2-nitro-phenol25154-55-6MFCD00011688

데이터베이스 식별자

CAS
25154-55-6、88-75-5
PubChem CID
6947
DTXSID
DTXSID1021790
ChEMBL
CHEMBL14205
ChEBI
CHEBI:16260
UNII
BD148E95KD
EC Number
201-857-5
Nikkaji
J355G

물성

구조 계산 물성

XLogP
1.8
극성 표면적
66.1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Nitrophenols

Semi-Volatile Organic Compound (SVOC)

CosmeticsHair dyeing
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 3건

log Kow = 1.79

1.79

1.89

OdorPeculiar, aromatic color
Taste · 2건

SWEET TASTE

Taste threshold concentration: 0.001 mg/L

물리화학적 성질

녹는점
44 · 44-45 °C
끓는 점
214.5 °C · 214.5°C
밀도
1.495 · 1.495
산도 계수 (pKa)
7.14 · 7.14±0.14(Predicted)
색상
2 O의 · EtOH 또는 Et2O의 밝은 노란색 결정, 바늘 또는 프리즘
냄새
향기로운 냄새

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 0.5% (1 of 184) of reports.

Warning

H302+H312+H332 (15.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 184 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

유해성 정보

Regulatory Information · 6건

Chemical: Phenol, 2-nitro-

Hazard Traits - Hazard Trait Undefined

Phenol, 2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 16-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/10933

2-Nitrophenol: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - Phenol, 2-nitro-: Human health tier II assessment
DOT LabelPoison
Fire Hazards · 2건

Special Hazards of Combustion Products: Toxic and irritating fumes of unburned material and oxides of nitrogen can form in fire. (USCG, 1999)

Combustible. Gives off irritating or toxic fumes (or gases) in a fire.

Fire PotentialAROMATIC NITROCOMPOUNDS ARE FLAMMABLE ... /AROMATIC NITROCMPD/
Health Hazards · 1건

Inhalation or ingestion causes headache, drowsiness, nausea, and blue color in lips, ears, and fingernails (cyanosis). Contact with eyes causes irritation. Can be absorbed through the intact skin to give same symptoms as for inhalation. (USCG, 1999)

안전 및 보호

Fire Fighting · 2건

Fire Extinguishing Agents: Water, foam, dry chemical, carbon dioxide (USCG, 1999)

Use dry powder, carbon dioxide, water spray, alcohol-resistant foam.

First Aid Measures · 4건

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Refer for medical attention .

First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Safe StorageStore in an area without drain or sewer access. Separated from strong oxidants, strong bases, strong acids and food and feedstuffs.
Fire Fighting Procedures · 1건

If material on fire or involved in fire: Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use water in flooding quantities as fog. Use foam, dry chemical, or carbon dioxide. Keep run-off water out of sewers and water sources. /Nitrophenols/

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

독성 정보

Treatment · 1건

Methemoglobinemia can be treated with supplemental oxygen and methylene blue 1% solution at 1-2mg/kg administered intravenously slowly over five minutes followed by an IV flush with normal saline. Methylene blue restores the iron in hemoglobin to its normal (reduced) oxygen-carrying state. (L1613)

Health Effects · 1건

Nitrophenols may cause methemoglobinemia. This is a disorder in which there is an abnormally high level of methemoglobin in the blood, resulting in a decrease in the amount of oxygen that can be carried to the tissues and organs. (L1661, L1613)

Ecotoxicity Values · 5건

LC50; Species: Daphnia magna (Water flea); Concentration: 210,000 ug/L for 24 hr /Conditions of bioassay not specified/

EC50; Species: Daphnia magna (Water Flea) age 6-24 hr; Conditions: freshwater, static, 20 °C, pH > or =7.0; Concentration: 27000 ug/L for 24 hr (95% confidence interval: 20000-37000 ug/L); Effect: intoxication, immobilization /formulation/

EC50; Species: Daphnia magna (Water Flea) age 6-24 hr; Conditions: freshwater, static, 20 °C, pH > or =7.0; Concentration: 17000 ug/L for 48 hr (95% confidence interval: 11000-25000 ug/L); Effect: intoxication, immobilization /formulation/

LC50; Species: Daphnia magna (Water Flea) <24 hr neonate; Conditions: freshwater, static, 25 °C, pH 8.0, hardness 150 mg/L CaCO3, alkalinity 121 mg/L CaCO3; Concentration: 13170 ug/L for 48 hr

For more Ecotoxicity Values (Complete) data for 2-NITROPHENOL (8 total), please visit the HSDB record page.

Environmental Fate · 4건

TERRESTRIAL FATE: Based on a classification scheme(1), a measured Koc range of 13 to 265(2-5) indicates that 2-nitrophenol may have very high to moderate mobility in soil(SRC). The pKa of 2-nitrophenol is 7.23(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7). Volatilization of 2-nitrophenol from moist soil surfaces may be an important fate process(SRC) given a Henry's Law constant of 1.63X10-5 atm-cu m/mole at 25 °C(8). 2-Nitrophenol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.113 mm Hg at 25 °C(9). 2-Nitrophenol was completely biodegraded in an aqueous soil solution inoculum obtained from a waste facility within 7-14 days(10), but it took more than 64 days to biodegrade 2-nitrophenol in soil(11), suggesting acclimation may be an important factor in the biodegradability of this compound(SRC).

AQUATIC FATE: Based on a classification scheme(1), a measured Koc range of 13 to 265(2-5) suggests that 2-nitrophenol may have little to moderate adsorption to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(6) based upon a Henry's Law constant of 1.63X10-5 atm-cu m/mole at 25 °C(7). Volatilization half-lives for a model river and model lake are 2.8 and 24 days, respectively(SRC). According to a classification scheme(8), BCF values of <22 measured in carp(9) suggest bioconcentration in aquatic organisms will be low(SRC). The rate constant for the reaction between singlet oxygen and 2-nitrophenol in surface waters was measured as 1.3X10+6 L/mol-s at 27 °C(10). This corresponds to a half-life of about 154 days at a singlet oxygen concn of 4X10-14 mol/L(10). 2-Nitrophenol absorbs UV light strongly above 290 nm(11) which suggests that 2-nitrophenol may be susceptible to direct photolysis in water exposed to sunlight(SRC). 2-Nitrophenol is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(6). A half-life of about 37 days was observed for 2-nitrophenol in a laboratory batch microcosm incubated with sediment and groundwater(12) and a theoretical BOD of 36% in a 5-day river die-away test was reported(13). In contrast, 2-nitrophenol had a 0% theoretical BOD over a 2-week incubation period in the Japanese MITI test(9), suggesting acclimation may be an important factor in the biodegradability of this compound(SRC).

AQUATIC FATE: Based on the information gathered for 2-nitrophenol, 4-nitrophenol, and 2,4-dinitrophenol, 2-nitrophenol will probably undergo slow photooxidation in an aerated aquatic environment. There is a possibility for photoreduction of the nitro group if the 2-nitrophenol becomes absorbed by organic particulates.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-nitrophenol, which has a vapor pressure of 0.113 mm Hg at 25 °C(2), is expected to exist primarily as a vapor in the ambient atmosphere. However, monitoring data indicate that 2-nitrophenol exists in both the vapor-phase and particulate-phase in the ambient atmosphere(3-5). Vapor-phase 2-nitrophenol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 18 days(SRC) from its rate constant of 9X10-13 cu cm/molecule-sec at 25 °C(6). Particulate-phase 2-nitrophenol may be removed from the air by wet and dry deposition(SRC). Vapor-phase 2-nitrophenol is also removed from the ambient atmosphere through dissolution into cloud water with subsequent precipitation(7). 2-Nitrophenol absorbs UV light strongly above 290 nm(8) which suggests that 2-nitrophenol may be susceptible to direct photolysis in the environment(SRC). 2-Nitrophenol was 11% mineralized when exposed to light greater than 290 nm over a 3 day period(9), suggesting that photodegradation may be an important fate process(SRC).

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Exposure Routes · 2건

The substance can be absorbed into the body by ingestion.

Oral (L1661) ; inhalation (L1661) ; dermal (L1661) ; eye contact (L1661).

규제 정보

Atmospheric Standards · 1건

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. 2-Nitrophenol is produced, as an intermediate or a final product, by process units covered under this subpart.

CERCLA Reportable Quantities · 1건

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 100 lb or 45.4 kg. The toll free number of the NRC is (800) 424-8802. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

Clean Water Act Requirements · 2건

Toxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. /Nitrophenols (including 2,4-dinitrophenol, dinitrocresol)/

2-Nitrophenol is designated as a hazardous substance under section 311(b)(2)(A) of the Federal Water Pollution Control Act and further regulated by the Clean Water Act Amendments of 1977 and 1978. These regulations apply to discharges of this substance. This designation includes any isomers and hydrates, as well as any solutions and mixtures containing this substance.

State Drinking Water Guidelines(FL) FLORIDA 20 ug/L

안전 데이터

독성
LD50 orl-rat: 334 mg/kg GTPPAF 8,145,72

화학 및 산업

약리 정보

Mechanism of ActionNitrophenols interfere with normal metabolism by uncoupling oxidative phosphorylation. For the mononitrophenols, the order of severity of effects is 4->3-> 2-nitrophenol.
Metabolism/Metabolites · 6건

In vivo studies with nitrophenols ... meta-& para-nitrophenol are reduced more readily than the ortho isomer ...

Yields o-aminophenol, 3-nitrocatechol, o-nitrophenyl-beta-d-glucuronide, o-nitrophenyl sulfate, & nitroquinol in rabbits.

o-Nitrophenol causes methemoglobinemia, but is metabolically reduced less readily than the meta or para isomers to the corresponding amino derivatives.

The metabolic capacity of rat brain slices for m-dinitrobenzene was assessed /in/ male Fischer-344-rats ... Slices from both brain stem or forebrain (400 um thick) or liver tissue (control) were incubated with a 0.2 mM m-dinitrobenzene containing medium for 2 hours. The m-dinitrobenzene was metabolized in the two brain tissues and the liver tissue. No metabolism occurred in heat inactivated tissues. Metabolic disposal of m-dinitrobenzene was 1.05+/-0.11 umol/g wet weight per hour in the liver, 0.49+/-0.05 umol/g wet weight per hour in brain stem, and 0.44+/0.05 umol/g wet weight per hour in the forebrain. The main metabolite produced by both brain and liver slices was m-nitroaniline, which represented 57 to 66% of the disposal of m-dinitrobenzene. In the liver, 2-aminophenol, 4-aminophenol, 4-nitrophenol, or 2-nitrophenol was produced, but they were not detected in the brain slices. Nitrosonitrobenzene was detected in slices from both parts of the brain, but not in the liver slices. In the presence of m-dinitrobenzene the glucose consumption of brain slices was significantly increased; 26% in the brain stem and 17.9% in the cerebral cortex, which may have been a precytotoxic effect. ... The brain has considerable nitroreductive capacity towards m-dinitrobenzene and in-situ reduction of m-dinitrobenzene may be responsible for its neurotoxicity.

... An experimental study of the metabolism of o-nitrophenol, m-nitrophenol, and p-nitrophenol in the rabbit /is described/. All three phenols are excreted in conjugated forms, there being only small amounts (less than 1 percent) of the unchanged free phenols excreted. The main metabolites are the nitrophenylglucuronides which account for about 70 percent of the dose. The corresponding ethereal sulfates are also excreted. The nitro group of the nitrophenols undergoes reduction in-vivo only to a minor extent, and some 80 percent of it is excreted unchanged. The extent of reduction is about 6 percent for o-nitrophenol, 10 percent for m-nitrophenol and 14 percent for p-nitrophenol. The nitrophenols also undergo oxidation to a very small extent (less than 1 percent); o-nitrophenol yields traces of nitroquinol, m-nitrophenol, nitroquinol and 4-nitrocatechol and p-nitrophenol, 4-nitrocatechol. The dihydric phenols produced are similar to those formed during the Elbs persulfate oxidation of the mononitrophenols. The significance of the similarity in relation to free radicals is discussed. The paper chromatography of the monohydric and dihydric nitrophenols has been studied. The beta-glucuronides of the nitrophenols have been isolated and characterized as amides and triacetyl methyl esters. The abnormal positive rotations of triacetyl-beta-o-nitrophenyl-D-glucuronide and its methyl ester have been investigated, and it has been shown that in the case of the ester this rotation becomes negative on raising the temperature, a behavior reminiscent of tetra-acetyl-beta-o-nitrophenylglucoside. The metabolic results have been discussed in relation to the toxicity of p-nitrophenol and the nontoxicity of o-nitrophenol

Nitrophenol may be absorbed following ingestion, inhalation, or dermal exposure. The major metabolic route for nitrophenols is conjugation, with the resultant formation of either glucuronide or sulfate conjugates. Conjugates are more polar than the parent compounds and therefore are easier to excrete in the urine. (L1661)

Absorption, Distribution and Excretion · 2건

Partition and permeance coefficients were determined for phenol, 2-nitrophenol and 4-nitrophenol with isolated cuticles from mature tomato (Lycopersicon esculentum) and green pepper (Capsicum annuum) fruits and from the adaxial surface of rubber (Ficus elastica) leaves. Plant cuticular membranes are composed of a lipophilic, insol polymer matrix membrane, and sol cuticular lipids. Partition coefficients of the phenols (pH 3.0) for the system insol polymer matrix/buffer ranged from 43.6 to 164.9 and could be predicted from n-octanol/buffer partition coefficients using the equation log partition insol polymer matrix/buffer= 0.363 + 0.952 log partition n-octanol/buffer where r= 0.986. In cuticular membranes the partition values were lower, especially for 4-nitrophenol, ranging from 32.4 to 110.8. The role of hydrogen bonding in partitioning of phenols into cuticles is discussed. Permeance coefficient for the cuticular membranes ranged from 10-10 (Ficus) to 10-8 m/s (Lycopersicon, Capsicum), with 2-nitrophenol permeating more rapidly than the other 2 phenols. Extention of the SCL increased the permeance coeff by factors of approximately 5 (Lycopersicon), 50 (Capsicum), and 1000 (Ficus), respectively. The transport-limiting layer in plant cuticles acts as a diffusion and solubility barrier.

The permeation of nitrophenols through epidermal cells from newborn rat skin cultured on type IV collagen-coated Millipore filters was studied under various conditions. The order of permeation through the cultured skin cells was found to be p-> m- > o-nitrophenol at both 10 and approx 37 °C. This order was the same as that of their affinities to isolated skin cells. The permeation of nitrophenols was not inhibited by the inhibitors of energy transduction 2-deoxyglucose and NaN3. These results suggest that the permeation of nitrophenols across a cultured cell layer occurs by simple diffusion. The order of permeation of nitrophenols across newborn abdominal epidermis was exactly the opposite of that of their permeation across a cultured cell layer.

용도 및 제조

Uses · 6건

Used to produce drugs, fungicides, and dyes; used to darken leather; [ATSDR ToxProfiles]

Manufacture of dyes, paint colorings, rubber chemicals, and fungicides; indicator in 2% alcohol solution; pH range 5 colorless, 7.0 yellow, but color change is not sharp and cannot be used where carbon dioxide is present; as a reagent for glucose

Intermediates for the production of pigments, rubber chemicals, lumber preservatives, photographic chemicals, and fungicide agents.

Intermediate in organic synthesis

Intermediate to produce 2-aminophenol which is used as a photographic developer and, in larger amounts, as a versatile intermediate for dyes and fine chemicals.

2-Nitrophenol is used mainly to make dyes, paint coloring, rubber chemicals, and substances that kill molds. (L1661)

U.S. Imports · 3건

(1972) 9.82X10+6 G (PRINCIPAL CUSTOMS DISTRIBUTORS)

(1975) 2.21X10+8 G (PRINCIPAL CUSTOMS DISTRIBUTORS)

1.02X10+5 lb

U.S. Production · 6건

2023: 50,000 - <250,000 lb

(1972) PROBABLY GREATER THAN 4.54X10+5 G

(1975) PROBABLY GREATER THAN 4.54X10+5 G

10 to 15 million pounds of 2-nitrophenol are produced annually.

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#2868]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Phenol, 2-nitro-. Aggregated National Production Volume: 500,000 to < 1 million lbs.

Industry UsesIntermediate
Methods of Manufacturing · 3건

2-Chloronitrobenzene in 8.5% sodium hydroxide solution is heated gradually (exothermic) to 170 °C in an autoclave and held there under pressure for 8 hr. The resulting solution is cooled and acidified to give the product in 95% yield.

HYDROLYSIS OF O-NITROCHLOROBENZENE

Action of dilute nitric acid on phenol at low temperature; para-isomer formed at the same time. They are separated by steam distillation

Formulations/PreparationsCOMMERCIAL; PURE

공급사37 곳

上海莉凯化工技术有限公司16628776521 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]

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