2-Chloro-3-nitrotoluene

HCID 77591CAS 3970-40-9

기본 정보

표준 SMILES: Cc1cccc([N+](=O)[O-])c1Cl
InChIKey: XTSGZXRUCAWXKY-UHFFFAOYSA-N
분자식: C7H6ClNO2
평균 분자량: 171.58 g/mol
단동위원소 질량: 171.00870611

이름 및 식별자

우선 이름: 2-Chloro-3-nitrotoluene
IUPAC: 2-chloro-1-methyl-3-nitrobenzene
영어명: 2-CHLORO-3-NITROTOLUENE
분자식: C7H6ClNO2
분자량: 171.58

이름 및 동의어

2-Chloro-3-nitrotoluene3970-40-92-chloro-1-methyl-3-nitrobenzene2-Chloro-3-methylnitrobenzeneBenzene, 2-chloro-1-methyl-3-nitro-4D4MB5FE9PDTXSID90192786EINECS 223-591-9NSC 87550NSC-87550RefChem:468737DTXCID30115277

이름 더 보기

2-Chloro-3-nit2-CHLORO-3-NITROTOLU2-Cloro-3-nitrotoluene2-Chloro-3-nitrotolune3-Nitro 2-Chloro toluene2-CHLORO-3-NITROTOLUENE 98%

223-591-92-Chloro-3-Nitro TolueneMFCD001346532-Chloro-1-methyl-3-nitro-benzenePS-5584AJ-797/43492847ChloronitrotolueneNSC87550

데이터베이스 식별자

CAS: 3970-40-9
PubChem CID: 77591
DTXSID: DTXSID90192786
UNII: 4D4MB5FE9P
EC Number: 223-591-9
Nikkaji: J141.338D

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

녹는점: 21 °C · 21 °C (lit.)
끓는 점: 147 °C/25 · 147 °C/25 mmHg (lit.)
밀도: 1.298 g/mL · 1.298 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.557(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow
InChI: InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
InChIKey: XTSGZXRUCAWXKY-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC([N+]([O-])=O)=C1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 2433 6.1/PG 3
HS 번호: 29049090
risk_code: 22-50
hazard_code: Xn,N
safety_code: 61
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도2-Chloro-3-nitrotoluene is an aryl halide that can be transformed into arenethiols by reacting with sodium sulphide, sodium hydrogen sulphide or disodium disulphide.