2,3,6-트리클로로페놀

2,3,6-Trichlorophenol

HCID 13618CAS 933-75-5

기본 정보

표준 SMILES
Oc1c(Cl)ccc(Cl)c1Cl
InChIKey
XGCHAIDDPMFRLJ-UHFFFAOYSA-N
분자식
C6H3Cl3O
평균 분자량
197.4 g/mol
단동위원소 질량
195.92494776

개요

2,3,6-trichlorophenol appears as colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg. (NTP, 1992)

이름 및 식별자

우선 이름
2,3,6-Trichlorophenol
IUPAC
2,3,6-trichlorophenol
현지명
2,3,6-트리클로로페놀
영어명
2,3,6-trichlorophenol
분자식
C6H3Cl3O
분자량
197.45

이름 및 동의어

2,3,6-TRICHLOROPHENOL933-75-5Phenol, 2,3,6-trichloro-HSDB 5773CCRIS 1937DTXSID5026209EINECS 213-271-7AE2CMR564UBRN 1867596DTXCID606209RefChem:441862Phenol, 2,3,6trichloro
이름 더 보기
2,3,6-트리클로로페놀2.3.6-Trichlor2,3,6-trichloro-phenoTrichlorophenol, 2,3,6-2,3,6-Trichlorophenol,98%C17773600 2,3,6-Trichlorophenol2,3,6-TRICHLOROPHENOL, 100MG, NEAT2.3.6-Trichlorophenol 1g [933-75-5]2,3,6-Trichlorophenol in isopropanol
1Hydroxy2,3,6trichlorobenzene1-Hydroxy-2,3,6-trichlorobenzene213-271-7MFCD00002165CAS-933-75-5UNII-AE2CMR564USCHEMBL581831SCHEMBL714058

데이터베이스 식별자

CAS
933-75-5
PubChem CID
13618
DTXSID
DTXSID5026209
ChEMBL
CHEMBL1458681
UNII
AE2CMR564U
EC Number
213-271-7
Nikkaji
J1.749C

물성

구조 계산 물성

XLogP
3.8
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Chlorophenols
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 2건

log Kow= 3.77

3.8

TasteTaste threshold: 0.5 ug/l /From table/
Color/Form · 2건

NEEDLES FROM DILUTE ALCOHOL, PETROLEUM ETHER

Colorless needles

Solubility · 3건

less than 1 mg/mL at 70 °F (NTP, 1992)

SOLUBLE IN ETHANOL, ETHER, BENZENE, ACETIC ACID, PETROLEUM ETHER; SLIGHTLY SOLUBLE IN WATER

Solubility in water: none

물리화학적 성질

녹는점
53 · 53-55 °C(lit.)
끓는 점
88 °C · 88 °C (0.4 mmHg)
밀도
1.5 g/cm3 · 1.5 g/cm3
굴절률
1.53 · 1.5300 (estimate)
인화점
78 °C · 78 °C
저장 조건
Sealed in dry,Room Temperature

화학적 성질

off-white, light tan to purple crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

T - indicates a substance that is the subject of a final TSCA section 4 test rule.

Phenol, 2,3,6-trichloro-: 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.)

DOT LabelPoison
Fire Hazards · 2건

This chemical is combustible. (NTP, 1992)

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 79 °C explosive vapour/air mixtures may be formed.

Fire PotentialNon-combustible. /Trichlorophenol/
Health Hazards · 1건

SYMPTOMS: Symptoms of exposure to this compound include painless blanching or erythema, vomiting, collapse, coma, profuse sweating, intense thirst, nausea, diarrhea, cyanosis, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis, convulsions and pulmonary edema followed by pneumonia. Other symptoms include irritation of the skin with redness and edema, eye irritation, corneal injury and iritis. The dusts cause irritation of the nose and pharynx. Exposure can cause irritation of the mucous membranes and respiratory tract, severe destruction of tissue (due to intensity and duration of exposure) and burns. Symptoms of exposure to a related compound include softening and whitening of the skin followed by development of painful burns, headache, dizziness, rapid and difficult breathing and weakness. Ingestion of a related compound causes severe burns and internal damage. Chronic exposure causes digestive disturbances, nervous disorders, skin eruptions, dermatitis, liver damage and kidney damage.

Hazards Summary · 1건

A skin, eye, and respiratory tract irritant; May cause hyperthermia and convulsions after ingestion; [ICSC] Prolonged contact corrosive to eyes; May cause skin burns, hyperthermia, liver and kidney damage, and convulsions; [CAMEO] An irritant; Effects in high-dose animal studies include convulsions or effect on seizure threshold; [MSDSonline] See CHLOROPHENOLS.

안전 및 보호

Fire Fighting · 2건

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

Use foam, dry powder, carbon dioxide.

First Aid Measures · 4건

Fresh air, rest. Refer for medical attention.

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

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. 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. Provision to contain effluent from fire extinguishing. Separated from strong oxidants and food and feedstuffs.
Fire Fighting ProceduresExtinguish fire using agent suitable for type of surrounding fire. Material itself does not burn or burns with difficulty. /Trichlorophenol/
Cleanup Methods · 3건

Land Spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Cover solids with plastic sheet to prevent dissolving in rain or fire fighting water. /Trichlorophenol/

Water Spill: Use natural deep water pockets, excavated lagoons, or sand bag barriers to trap material at bottom. If dissolved, apply activated carbon at ten times the spilled amount in region of 10 ppm or greater concentration. Remove trapped material with suction hoses. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates. /Trichlorophenol/

ACTIVATED CARBON IS A GOOD METHOD FOR REMOVING CHLOROPHENOLS FROM WATER. COMPETITIVE ADSORPTION OCCURS BETWEEN CHLOROPHENOLS & HUMIC SUBSTANCES PRESENT IN NEARLY ALL MUNICIPAL WATER SUPPLIES. THIS COMPETITION DECR THE CAPACITY OF CARBON FOR CHLOROPHENOLS. /CHLOROPHENOLS/

독성 정보

Environmental Fate · 4건

It is generally accepted that chlorinated phenols will undergo photolysis in aqueous solutions as a result of ultraviolet irradiation and that photodegradation leads to the substitution of hydroxyl groups in place of the chlorine atoms with subsequent polymer formation. /Chlorinated phenols /

TERRESTRIAL FATE: Based on a pKa of 5.8(1), 2,3,6-trichlorophenol is expected to dissociate significantly in moist soil surfaces. Based on a recommended classification scheme(2), a Koc value of 2,700(SRC), determined from a log Kow of 3.77(3) and a recommended regression-derived equation(4), indicates that 2,3,6-trichlorophenol is expected to have slight mobility in soil, but the mobility of the anion is expected to be greater than that of the neutral species(5). Volatilization of 2,3,6-trichlorophenol is not expected from moist soil surfaces(SRC) given an estimated Henry's Law constant of 2.3X10-7 atm-cu determined from a fragment constant estimation method(6). 2,3,6-Trichlorophenol is not expected to volatilize from dry soil surfaces given its estimated vapor pressure of 0.002 mm Hg at 25 °C(7,SRC). This compound is expected to biodegrade in soils with a biodegradation half-life of about 25 days and a lag period of 23 days as determined from a mixed culture study(8).

AQUATIC FATE: Based on a pKa of 5.8(1), 2,3,6-trichlorophenol is expected to dissociate significantly in most aquatic systems. Based on a recommended classification scheme(2), an estimated Koc value of 2,700(SRC), determined from a log Kow of 3.77(3) and a recommended regression-derived equation(4), indicates that 2,3,6-trichlorophenol is expected to adsorb to suspended solids and sediment in water(SRC),. 2,3,6-Trichlorophenol is expected to volatilize slowly from water surfaces(4,SRC) based on an estimated Henry's Law constant of 2.3x10-7 atm-cu m/mole(SRC), determined from a fragment constant estimation method(5). Estimated volatilization half-lives of 2,3,6-trichlorophenol for a model river and model lake are 127 and 927 days, respectively(4,SRC). 2,3,6-Trichlorophenol is expected to undergo photolysis in surface waters with an aqueous photodegradation half-life on the order of a few hours(6). According to a classification scheme(7), the potential for bioconcentration in aquatic organisms is considered high based upon a BCF value of 400(4,SRC) determined from its log Kow(3). 2,3,6-Trichlorophenol is expected to biodegrade in water with a biodegradation half-life of about 25 days and a lag period of 23 days as determined from a mixed culture study(8).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2,3,6-trichlorophenol, which has an estimated vapor pressure of 0.002 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 2,3,6-trichlorophenol 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 about 8 days(3,SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure RoutesThe substance can be absorbed into the body by inhalation of its aerosol, through the skin and by ingestion.
Effluent Concentrations · 1건

Unspecified trichlorophenol isomers were identified in flue gas condensate from municipal incinerators in the Netherlands(1). 2,3,6-Trichlorophenol was identified, not quantified, in the effluent of an electronics industry in the USA(2) and in the effluent of pulp mills in Canada(3). 2,3,6-Trichlorophenol was detected in the effluent of a sewage treatment plant in the UK at concns of 0.06-0.33 ug/l(4). 2,3,6-Trichlorophenol was detected in the effluent of a hazardous waste incinerator in Sweden at concns of 3.2, 4, and 21 ng/cu m(5). 2,3,6-Trichlorophenol was detected in the effluent of a metal reclamation facility at a concn of 0.1 ug/cu m(6).

ICSC Environmental Data · 1건

The substance is toxic to aquatic organisms. The substance may cause long-term effects in the aquatic environment. This substance does enter the environment under normal use. Great care, however, should be taken to avoid any additional release, for example through inappropriate disposal.

Soil Adsorption/Mobility · 1건

Based on a pKa of 5.8(1), 2,3,6-trichlorophenol is expected to dissociate significantly in moist soil surfaces. Based on a recommended classification scheme(2), a Koc value of 2,700(SRC), determined from a log Kow of 3.77(3) and a recommended regression-derived equation(4), indicates that 2,3,6-trichlorophenol is expected to have slight mobility in soil, but the mobility of the anion is expected to be greater than that of the neutral species(5).

규제 정보

RCRA Requirements · 1건

F027; Discarded unused formulations containing tri-, tetra-, or pentachlorophenol or discarded unused formulations containing compounds derived from these chlorophenols are classified as a hazardous waste from a nonspecific source and must be managed according to Federal and/or State hazardous waste regulations. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (see 40 CFR 261.5).

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. Chlorophenols is produced, as an intermediate or final product, by process units covered under this subpart. /Chlorophenols/

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 10 lb or 4.54 kg. The toll free number of the NRC is (800) 424-8802; In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

Clean Water Act RequirementsDesignated 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.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
SN1300000
ridadr
UN 2020 6.1/PG 3
독성
mmo-sat 10 mg/plate TECSDY 14,143,87
HS 번호
2908190090

화학 및 산업

약리 정보

Mechanism of Action · 1건

CHLORINATED PHENOLS ... ARE VERY EFFECTIVE (... IN VITRO) AS UNCOUPLERS OF OXIDATIVE PHOSPHORYLATION. THEY THUS PREVENT INCORPORATION OF INORGANIC PHOSPHATE INTO ATP WITHOUT EFFECTING ELECTRON TRANSPORT. AS A RESULT OF THIS ACTION, WHICH IS BELIEVED TO OCCUR @ MITOCHONDRIAL /MEMBRANE/, CELLS CONTINUE TO RESPIRE BUT SOON ARE DEPLETED OF ATP NECESSARY FOR GROWTH. /CHLOROPHENOLS/

Metabolism/Metabolites2,3,6-trichlorophenol is a known human metabolite of 1,2,4-trichlorobenzene.
Absorption, Distribution and ExcretionThe compounds are absorbed from the gastroenteric tract and from parenteral sites of injection. /Chlorophenols/

용도 및 제조

Uses · 3건

Chlorinated phenols are used as intermediates in the synthesis of dyes, pigments, and phenolic resins. Certain chlorophenols also are used directly as flea repellents, ... mold inhibitors, antiseptics, disinfectants, and antigumming agents for gasoline. [HSDB] Used as bactericide, fungicide, and to make pesticides; [EPA OHM/TADS]

Petroleum Production and Refining [Category: Industry]

Chlorinated phenols are used as intermediates in the synthesis of dyes, pigments, and phenolic resins. Certain chlorophenols also are used directly as flea repellents, ... mold inhibitors, antiseptics, disinfectants, and antigumming agents for gasoline. /Chlorinated phenols/

Impurities · 2건

CONTAMINATION WITH 2,3,7,8-TETRACHLORODIBENZO-P-DIOXIN; 2,7-DICHLORODIBENZO-P-DIOXIN; 1,3,6,8-TETRACHLORODIBENZO-P-DIOXIN; AND PENTACHLORODIBENZO-P-DIOXIN AT LEVELS OF 0.07 TO 6.2 PPM.

POLYCHLORINATED DIBENZOFURANS WERE IDENTIFIED IN COMMERCIAL CHLOROPHENOL FORMULATIONS. 2,4,6-TRICHLOROPHENATE SHOWED 1,2,4,6,8,9-HEXA-, 1,2,3,4,6,8-HEXA-, 1,2,4,6,7,8-HEXA-, & 1,2,4,6,8-PENTACHLORODIBENZOFURAN. /CHLOROPHENOLS/

U.S. Production · 2건

(1977) AT LEAST 4.54X10+8 GRAMS

(1981) NO EVIDENCE OF PRODN FOR SALE IN USA

Methods of Manufacturing... Prepared by direct chlorination or the hydrolysis of the higher chlorinated derivatives of benzene.
General Manufacturing InformationPhenol, 2,3,6-trichloro-: ACTIVE

응용 분야

일반 설명Colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]

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