4,5-디클로로-2-니트로톨루엔

1,2-Dichloro-4-methyl-5-nitrobenzene

HCID 343795CAS 7494-45-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N
분자식: C7H5Cl2NO2
평균 분자량: 206.02 g/mol
단동위원소 질량: 204.96973376

이름 및 식별자

우선 이름: 1,2-Dichloro-4-methyl-5-nitrobenzene
IUPAC: 1,2-dichloro-4-methyl-5-nitrobenzene
현지명: 4,5-디클로로-2-니트로톨루엔
영어명: 4,5-DICHLORO-2-NITROTOLUENE
분자식: C7H5Cl2NO2
분자량: 206.03

이름 및 동의어

1,2-dichloro-4-methyl-5-nitrobenzeneRefChem:411597978-458-47494-45-34,5-Dichloro-2-nitrotoluene3,4-DICHLORO-6-NITROTOLUENEMFCD011098472-nitro-4,5-dichlorotoluene4.5-dichloro-2-nitrotolueneSCHEMBL3175084DTXSID00322057AKOS004904713

이름 더 보기

4,5-디클로로-2-니트로톨루엔4,5-Dichloro-2-nitrotoluene>4,5-Dichloro-2-Methylnitrobenzene1,2-DICHLORO-4-METHYL-5-NITRO-BENZENE

EN300-28997AMY28111NSC400297Benzene, 1,2-dichloro-4-methyl-5-nitro-A19666Benzene, 1,2-dichloro-4-mSCHEMBL10400092SCHEMBL29804082

데이터베이스 식별자

CAS: 7494-45-3
PubChem CID: 343795
DTXSID: DTXSID00322057
EC Number: 978-458-4
Nikkaji: J1.417.516D

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 183

물리화학적 성질

녹는점: 62 °C · 62 °C
끓는 점: 277.1 · 277.1±35.0 °C(Predicted)
밀도: 1.456 · 1.456±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: White to Light yellow to Green
InChI: InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey: AOTWCYSQDSKAQT-UHFFFAOYSA-N
SMILES: C1(Cl)=CC([N+]([O-])=O)=C(C)C=C1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 2904.99.4700

화학 및 산업

응용 분야 · 1건

용도3,4-Dichloro-6-nitrotoluene is used as a reagent in the synthesis of N-hydroxyindole-2-carboxylates as inhibitors of lactate dehydrogenase against cancer cell proliferation. 3,4-Dichloro-6-nitrotoluene is also used in the preparation of polyhalogenated quinoline C-nucleosides as potential antiviral agents.This compound is suitable for lactate dehydrogenase (LDH) related research.