1,2-Dinitrobenzene

HCID 10707CAS 25154-54-5

基本情報

標準SMILES
O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIKey
IZUKQUVSCNEFMJ-UHFFFAOYSA-N
分子式
C6H4N2O4
平均分子量
168.11 g/mol
単同位体質量
168.01710661

概要

o-Dinitrobenzene can cause male reproductive toxicity according to The Environmental Protection Agency (EPA).

名称と識別子

優先名称
1,2-Dinitrobenzene
IUPAC
1,2-dinitrobenzene
英語名
o-Dinitro benzene
分子式
C6H4N2O4
分子量
168.10696

名称と別名

1,2-Dinitrobenzene528-29-0O-DINITROBENZENE1,2-DinitrobenzolBenzene, o-dinitro-ortho-DinitrobenzeneBenzene, 1,2-dinitro-DTXSID4024066NSC 6068235XUO924Y0NSC-60682DTXCID604066
名称をさらに表示
CHEBI:34053RefChem:71994208-431-81,2-dinitro-benzene25154-54-5MFCD00007093Dinitrobenzene, o-o-Dintrobenzene

データベース識別子

CAS
25154-54-5、528-29-0
PubChem CID
10707
DTXSID
DTXSID4024066
ChEMBL
CHEMBL168075
ChEBI
CHEBI:34053
UNII
35XUO924Y0
EC Number
208-431-8
Nikkaji
J1.209B

物性

構造計算による物性

XLogP
1.7
極性表面積
91.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
0
重原子数
12

実験および物理化学的性質

Chemical Classes · 3 件

Nitrogen Compounds -> Nitros, Aromatic

Reactive agents - 4th degree

Reactive agents - 4th degree

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesPesticide -> EPA IRIS
LogP · 3 件

log Kow = 1.69

1.69

1.46-1.58

Density · 6 件

1.31 at 68 °F (USCG, 1999) - Denser than water; will sink

1.3119 g/cu cm

1.6 g/cm³

1.6 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01

1.57

Color/Form · 4 件

COLORLESS OR YELLOW CRYSTALS, NEEDLES OR PLATES

White to yellow monoclinic plates

White crystals

Pale white or yellow, crystalline solid.

物理化学的性質

融点
117 · 117-118.5 °C
沸点
319 °C · 319 °C(Press: 773 Torr)
比重(密度)
1.3119 g/cm3 · 1.3119 g/cm3

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H300: Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Danger

H300+H310+H330 (70.5%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzene, 1,2-dinitro-

1,2-Dinitrobenzene: 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.)

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 · 3 件

Special Hazards of Combustion Products: Emits highly toxic fumes of oxides of nitrogen. May explode.

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.

Fire PotentialCombustible when exposed to heat or flame; can react vigorously with oxidizing materials.
Health Hazards · 1 件

INHALATION, INGESTION, OR SKIN ABSORPTION: Headache, vertigo and vomiting followed by exhaustion, numbness of the legs, staggering and collapse. Intense methemoglobinenia may lead to asphyxia severe enough to injure the CNS. EYES: Irritation. SKIN: Stains skin yellow. (USCG, 1999)

Hazards Summary · 2 件

Potential to cause methemoglobinemia, liver damage, and visual impairment (central scotomas); Listed in table of Industrial Chemicals for Which Methemoglobin Formation is the Principal Cause of Toxicity; [ACGIH] An eye and respiratory tract irritant; Can induce methemoglobinemia and have effects on the liver; [ICSC]

The major hazards encountered in the use and handling of 1,2-dinitrobenzene stem from its toxicologic properties and explosivity. Toxic by all routes (ie, inhalation, ingestion, dermal absorption), exposure to this colorless-to-yellow, crystalline substance may occur from its production or use in the synthesis of dyes and explosives, and as a camphor substitute in cellulose nitrat e production. Effects from exposure may include headache, nausea, vision impairment, contact burns to the skin and eyes, cardiac arrhythmias, methemoglobinemia, cyanosis, and hepatic injury. Effects may be delayed for several hours and may be precipitated by exposure to sunlight or ingestion of alcohol. OSHA has established a time-weighted-average (TWA) exposure limit of 1 mg/cu m, with a skin designation. In activities and situations where over-exposure may occur, wear a positive pressure self-contained breathing apparatus and chemical protective clothing which is specifically recommended by the shipper or manufacturer. No skin should be exposed. If contact should occur, irrigate exposed eyes with copious amounts of tepid water for at least 15 minutes and wash exposed skin thoroughly with soap and water. Contamin ated clothing and shoes should be removed and left at the site for cleaning or disposal. While 1,2-dinitrobenzene does not ignite easily, it may explode by impact, contact with strong oxidizers, or heat under confinement that will permit high pressure build-up. For fires involving this substance, extinguish with dry chemical, CO2, water spray, fog, regular foam (for dinitrobenzen e solution), or alcohol foam (for dinitrobenzene solid). Evacuate area of massive fire, and fight from as far a distance as possible. 1,2-Dinitrobenzene may shipped via air, rail, road, and water, in containers bearing the label, "Poison." This substance should be stored away from heat, sparks, flames, and other sources of ignition, protected from physical damage, and separatedfrom oxidizers, combustibles, metals (eg, tin and zinc), nitric acid, and caustics. For small dry spills of this substance, use a clean shovel to place material into a clean, dry container for later disposal (liquid solutions are taken up with sand or other noncombustible material). Large land spills (liquid solutions) should be diked far ahead of the spill for later disposal. Do not allow the material to enter water sources or sewers. Large dry spills should be covered with a plastic sheet to prevent dissolving in the rain. For spills in water, use sand bag barriers to trap material at the bottom, apply activated carbon, and use mechanical dredges or lifts to remove immobilized masses.

安全と保護具

Fire Fighting · 3 件

Fire Extinguishing Agents: Water, CO2, or dry chemical. (USCG, 1999)

Use water spray, foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. Combat fire from a sheltered position.

Use water spray, foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. Combat fire from a sheltered position.

First Aid Measures · 6 件

Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .

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

Rinse mouth. Give a slurry of activated charcoal in water to drink. Refer for medical attention .

Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .

First Aid · 2 件

Excerpt from NIOSH Pocket Guide for o-Dinitrobenzene:

(General first aid procedures)

Safe Storage · 2 件

Separated from strong oxidants, strong bases and food and feedstuffs. See Chemical Dangers.

Separated from strong oxidants, powdered metals and food and feedstuffs. Well closed.

Exposure Control and Personal ProtectionBiological Exposure Indices (BEI) [ACGIH] - Methemoglobin in blood = 1.5% of hemoglobin during or at end of shift. [ACGIH]
Fire Fighting Procedures · 2 件

For rescue purposes wear full protective clothing. fight fire from an explosion-resistant location. In advanced or massive fires, area should be evacuated. If fire occurs in vicinity of this material water should be used to keep containers cool.

Fire Fighting Respirator: Self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode. /Dinitrobenzene, all isomers/

毒性情報

InteractionsIN SUBACUTE POISONING, SYMPTOMS MAY BE PRECIPITATED BY SUNLIGHT OR BY INGESTION OF ALCOHOL. /DINITROBENZENE/
Target OrgansEyes, skin, blood, liver, cardiovascular system, central nervous system
Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 200(SRC), determined from a measured log Kow of 1.69(2) and a regression-derived equation(3), indicates that 1,2-dinitrobenzene is expected to have moderate mobility in soil(SRC). It has been shown that nitrophenols and nitrobenzenes adsorb strongly to clay surfaces and the mobility of 1,2-dinitrobenzene is expected to be low in soils rich in clay content(4,5). Volatilization of 1,2-dinitrobenzene from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 5.3X10-8 atm-cu m/mole(SRC), calculated from a vapor pressure of 4.5X10-5 mm Hg(6) and water solubility of 133 mg/l(7). 1,2-Dinitrobenzene is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(6). More than 64 days were required to biodegrade 1,2-dinitrobenzene in silt loam at 25 °C(8), which suggests biodegradation will occur slowly in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 200(SRC), determined from a measured log Kow of 1.69(2) and a regression-derived equation(3), indicates that 1,2-dinitrobenzene is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected to be an important fate process(3) based upon an estimated Henry's Law constant of 5.3X10-8 atm-cu m/mole(SRC), calculated from a vapor pressure of 4.5X10-5 mm Hg(4) and water solubility of 133 mg/l(5). According to a classification scheme(6), BCF values of 2-38 measured in fish(7,8), suggests bioconcentration in aquatic organisms is low to moderate (SRC). More than 64 days were required to biodegrade 1,2-dinitrobenzene in an aqueous biodegradation screening test using a silt loam inoculum at 25 °C(9), which suggests biodegradation will also occur slowly in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,2-dinitrobenzene, which has a vapor pressure of 4.5X10-5 mm Hg at 25 °C(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 1,2-dinitrobenzene 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 753 days(SRC), calculated from its rate constant of 2.1X10-14 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3). 1,2-Dinitrobenzene absorbs light greater than 290 nm and may be susceptible to direct photolysis(4), but the kinetics of this reaction are unknown(SRC). Particulate-phase 1,2-dinitrobenzene may be removed from the air by wet and dry deposition(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 Routes · 3 件

The substance can be absorbed into the body by inhalation, through the skin and by ingestion.

The substance can be absorbed into the body by inhalation, through the skin and by ingestion.

inhalation, skin absorption, ingestion, skin and/or eye contact

Signs and Symptoms · 6 件

Burning sensation. Weakness. Blue lips, fingernails and skin. Headache. Dizziness. Nausea. Laboured breathing.

MAY BE ABSORBED! See Inhalation.

Redness. Pain.

See Inhalation.

Burning sensation. Headache. Blue lips, fingernails and skin. Weakness. Dizziness. Laboured breathing. Nausea. Drowsiness.

MAY BE ABSORBED! Further see Inhalation.

法規制情報

TSCA Requirements · 2 件

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. o-Dinitrobenzene is included on this list.

CERCLA Reportable Quantities · 1 件

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; 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 Requirements · 1 件

o-Dinitrobenzene 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 200 ug/l

安全データ

ridadr
3443
hazard_class
6.1
packing_group
II

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

Nitroreductase activity was previously known to occur under nitrogen atmosphere in the cytosolic and microsomal fractions of liver homogenates. This study describes a subcellular nitroreductase activity which occurs in liver mitochondria under aerobic conditions. Mitochondria were isolated from rat liver and assayed for their capacity to reduce certain nitro compounds by measuring spectrophotometrically both the appearance of amino compounds and the consumption of nicotinamide adenine dinucleotide. Intact mitochondria were found to possess a p-dinitrobenzene reductase activity. The activity was destroyed by heat, and was present at only 20% in the microsomal fraction. It was strictly nicotinamide adenine dinucleotide-dependent, while only little or no activity occurred with reduced nicotinamide adenine dinucleotide or other oxidative substrates. Nitro reduction was inhibited by thiol reagents. Rat liver mitochondria showed about 15% activity with o-dinitrobenzene and m-dinitrobenzene, while there was less than 5% activity with a series of p-nitro compounds including chloramphenicol.

The metabolism of radiolabeled dinitrobenzene isomers was compared in hepatocytes and hepatic subcellular fractions isolated from male Fischer-344 rats. Under aerobic conditions, reduction was the major metabolic pathway for m- and p-dinitrobenzene in hepatocytes with m- and p-nitroaniline accounting for 74.0 + or - 1.2 and 81.0 + or - 0.6% (mean + or - SE, n= 4), respectively, of the radioactivity present after a 30 min incubation. The major metabolite of o-dinitrobenzene in similar incubations was S-(2-nitrophenyl)glutathione which represented 48.1 + or - 5.5% of the total radioactivity; o-nitroaniline accounted for 29.5 + or - 2.1% of the radioactivity. Incubation of dinitrobenzene with microsomes produced nitroanilines as well as nitrosonitrobenzenes and nitrophenylhydroxylamines. Reduction of o- and m-dinitrobenzene by microsomes was reduced nicotinamide adenine dinucleotide-dependent. Reduction of p-dinitrobenzene could be supported by nicotinamide adenine dinucleotide as well as reduced nicotinamide adenine dinucleotide, although the rate of reduction was slower with NADH. Conjugation of o- and p-dinitrobenzene, but not m-dinitrobenzene, with glutathione occurred in cytosol incubations although only o-dinitrobenzene formed the glutathione conjugate in intact hepatocytes.

Absorption, Distribution and ExcretionReadily absorbed through the skin, either as solid, liquid, or vapor. /Dinitrobenzene/

用途と製造

Uses · 3 件

Used in the manufacture of dyes, explosives, and celluloids; [ACGIH]

USED FOR THE SYNTHESIS OF DYESTUFFS, DYESTUFF INTERMEDIATES, EXPLOSIVES, AND CELLULOID PRODUCTION.

1,2-Dinitrobenzene is used in organic synthesis & as a camphor substitute in cellulose nitrate. /Dinitrobenzene/

Methods of ManufacturingNitration of nitrobenzene with hot mixed acid. /Dinitrobenzene/
Formulations/PreparationsGRADES: TECHNICAL.

サプライヤー13 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
广东大小化工有限公司1866-171603 18666171603 · [email protected]
山东卡宾新材料科技有限公司17829912583 17392550121 · [email protected]

関連反応

33 件

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