Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-

HCID 67851

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 392-95-0
표준 SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
분자식: C7H2ClF3N2O4
평균 분자량: 270.55 g/mol
단동위원소 질량: 269.96551888

이름 및 식별자

우선 이름: Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-
IUPAC: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
영어명: 2-Chloro-3,5-dinitrobenzotrifluoride
분자식: C7H2ClF3N2O4
분자량: 270.55

이름 및 동의어

2-Chloro-3,5-dinitrobenzotrifluoride392-95-02-Chloro-1,5-dinitro-3-(trifluoromethyl)benzeneBenzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-EINECS 206-883-0DTXSID9073177RefChem:562569DTXCID4039607206-883-0C7H2ClF3N2O4MFCD000070762-chloro-3,5-dinitro-benzotrifluoride

이름 더 보기

2-Chloro-3,5-dinitro2-Choro-3,5-dinitrobeLABOTEST-BB LT001598137-cyclohexyl-2-oxepanone2-Choro-3,5-dinitrobenzotrifluoride2-CHLORO-3,5-BINITROTRIFLUOROTOLUENE2-Chlorine-3.5-binitrobenzotrifluoride2-Chlorine-3,5-Dinitrobenzotrifluoride

4-chloro-5-trifluoromethyl-1,3-dinitrobenzene2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene #AM61946SCHEMBL1204635SCHEMBL1943291SCHEMBL29623700SBB057300AKOS015889826

데이터베이스 식별자

CAS: 392-95-0
PubChem CID: 67851
DTXSID: DTXSID9073177
EC Number: 206-883-0
Nikkaji: J208.245D

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 91.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 17
형식 전하: 0
복잡도: 327

물리화학적 성질

녹는점: 62 · 62-64 °C(lit.)
끓는 점: 250 C · 250C
밀도: 1.706 · 1.706±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
수용성: 물에 불용성. 클로로포름, 메탄올에 용해됩니다.
BRN: 2061156 · 2061156
InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC([N+]([O-])=O)=CC(C(F)(F)F)=C1Cl
EPA: 2 · Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)- (392-95-0)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)

안전 데이터

wgk: 3
rtecs: CZ0525750
ridadr: 1759
HS 번호: 29049090
risk_code: 36/37/38-34-20/21/22
hazard_code: Xi
safety_code: 26-37/39-36-45-36/37/39
포장분류: III
위험 등급: 8
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 2건

개요2-Chloro-3, 5-dinitrobenzotrifluoride is a derivative of dinitrobenzotrifluoride. It is used as an important raw material and intermediate in organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs. It can also be used to increase mutagenic activity in the glutathione transferase mutant (C36). It can also be used in Ultrahigh-performance liquid chromatography tandem mass spectrometry (UPLC-MS) for determination of 20 free amino acids.

용도A benzene derivative that increases mutagenic activity in the glutathione transferase mutant (C36).