CAS 52353-35-2 4-Chloro-2-(trifluoromethyl)quinazoline (HCID 1475435)

기본 정보

CAS: 52353-35-2
표준 SMILES: FC(F)(F)c1nc(Cl)c2ccccc2n1
InChIKey: DLJSNOYNVQOJLU-UHFFFAOYSA-N
분자식: C9H4ClF3N2
평균 분자량: 232.59 g/mol
단동위원소 질량: 232.0015103

이름 및 식별자

우선 이름: 4-Chloro-2-(trifluoromethyl)quinazoline
IUPAC: 4-chloro-2-(trifluoromethyl)quinazoline
현지명: 4-클로로-2-(트리플루오로메틸)퀴나졸린
영어명: 4-Chloro-2-(trifluoromethyl)quinazoline
분자식: C9H4ClF3N2
분자량: 232.59

이름 및 동의어

4-chloro-2-(trifluoromethyl)quinazoline52353-35-2DTXSID70363078RefChem:291478DTXCID10314125676-537-5MFCD007936834-Chloro-2-trifluoromethyl-quinazolineHMS1780B224-chloro-2-trifluoromethylquinazolineBP-11165CS-0093922

이름 더 보기

4-클로로-2-(트리플루오로메틸)퀴나졸린Quinazoline, 4-chloro-2-(trifluoromethyl)-

EN300-1213310L-019F2124-0751AMY16410BCP26503BB 0219846FT-0640063A15616

데이터베이스 식별자

CAS: 52353-35-2
PubChem CID: 1475435
DTXSID: DTXSID70363078
ChEMBL: CHEMBL4452563
EC Number: 676-537-5
Nikkaji: J1.801.610I

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 25.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 65 · 65-68°
끓는 점: 171 ℃ · 171℃
밀도: 1.496 · 1.496
인화점: 57 ℃ · 57℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -1.05 · -1.05±0.30(Predicted)
InChI: InChI=1S/C9H4ClF3N2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13/h1-4H
InChIKey: DLJSNOYNVQOJLU-UHFFFAOYSA-N
SMILES: N1=C2C(C=CC=C2)=C(Cl)N=C1C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.