2,3,4-トリクロロニトロベンゼン

2,3,4-Trichloronitrobenzene

HCID 28697

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 17700-09-3
標準SMILES: O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
InChIKey: BGKIECJVXXHLDP-UHFFFAOYSA-N
分子式: C6H2Cl3NO2
平均分子量: 226.4 g/mol
単同位体質量: 224.91511134

概要

2,3,4-trichloronitrobenzene appears as needles or light yellow fluffy solid. (NTP, 1992)

名称と識別子

優先名称: 2,3,4-Trichloronitrobenzene
IUPAC: 1,2,3-trichloro-4-nitrobenzene
現地名: 2,3,4-トリクロロニトロベンゼン
英語名: 2,3,4-TRICHLORONITROBENZENE
分子式: C6H2Cl3NO2
分子量: 226.44

名称と別名

1,2,3-Trichloro-4-nitrobenzene2,3,4-TRICHLORONITROBENZENE17700-09-32,3,4-Trichloro-1-nitrobenzeneBenzene, 1,2,3-trichloro-4-nitro-4-Nitro-1,2,3-trichlorobenzeneBenzene, 4-nitro-1,2,3-trichloro-DTXSID0026202EINECS 241-705-5NSC 91490BRN 22119511-Nitro-2,3,4-trichlorobenzene

名称をさらに表示

2,3,4-トリクロロニトロベンゼン1-ニトロ-2,3,4-トリクロロベンゼン1,2,3-トリクロロ-4-ニトロベンゼン2,3,4-トリクロロ-1-ニトロベンゼン2,3,4-トリクロロニトロベンゼン STANDARD2,3,4-トリクロロニトロベンゼン Standard, 100 µg/mL in Toluene2,3,4-トリクロロニトロベンゼン, 97%1,2,3-トリクロロ-4-ニトロ-ベンゼンTIMTEC-BB SBB009919Anagrelide Impurity 131,2,3-Trichloronitrobenzene2,3,4-Trichloroniteobenzene4-nitro-1,2,3-trichlorobenze4-nitro-1,2,3-trichloro-benzen

NSC-91490339A4728AKDTXCID8062022-05-00-00186 (Beilstein Handbook Reference)TRICHLORONITROBENZENE, 2,3,4-RefChem:4417242,3,4Trichloronitrobenzene1Nitro2,3,4trichlorobenzene

データベース識別子

CAS: 17700-09-3、29595-61-7
PubChem CID: 28697
DTXSID: DTXSID0026202
ChEMBL: CHEMBL354330
UNII: 339A4728AK
EC Number: 241-705-5、249-716-7
Nikkaji: J141.353H

物性

構造計算による物性

XLogP: 3.6
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 184

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP3.54

Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)

Melting Point131 to 133 °F (NTP, 1992)

Vapor Pressure0.000792 [mmHg]

物理化学的性質

融点: 53 · 53-56 °C(lit.)
沸点: 296.2 · 296.2±35.0 °C(Predicted)
比重(密度): 1.7193 · 1.7193 (rough estimate)
屈折率: 1.63 · 1.6300 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
色: White to Light yellow to Green
水溶解度: 26.04 mg/L · 26.04mg/L(20℃)
BRN: 2211951 · 2211951
Henry's Law Constant: 1.1 · 1.1×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKey: BGKIECJVXXHLDP-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C([N+]([O-])=O)C(Cl)=C1Cl
CAS データベース: 17700 · 17700-09-3(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,2,3-Trichloro-4-nitrobenzene (17700-09-3)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 45.7% (37 of 81) of reports.

Warning

H302 (54.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

DOT LabelPoison

Fire HazardsFlash point data for this compound are not available. It is probably combustible. (NTP, 1992)

Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Hazards SummaryA skin and eye irritant; May induce methemoglobinemia; Readily absorbed through skin; [IUCLID] A skin and strong eye irritant; Harmful by ingestion, inhalation, and skin absorption; May induce methemoglobinemia; [Sigma-Aldrich MSDS]

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic

Reactivity Profile2,3,4-TRICHLORONITROBENZENE is incompatible with strong bases and strong oxidizing agents.

安全と保護具

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

First Aid · 1 件

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.

Nonfire Spill Response · 1 件

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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

安全データ

wgk: 3
rtecs: DA6612000
ridadr: UN 1578 6.1/PG 2
毒性: mic-sat 410 mLg/plate MUREAV 116,217,1983
hs_code: 29049095
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-36/37
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials