4-Chloro-3-(trifluoromethyl)benzonitrile

HCID 2736474

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1735-54-2
표준 SMILES: N#Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: VBPYHJRQZZCFCW-UHFFFAOYSA-N
분자식: C8H3ClF3N
평균 분자량: 205.56 g/mol
단동위원소 질량: 204.99061144

이름 및 식별자

우선 이름: 4-Chloro-3-(trifluoromethyl)benzonitrile
IUPAC: 4-chloro-3-(trifluoromethyl)benzonitrile
영어명: 4-Chloro-3-(trifluoromethyl)benzonitrile
분자식: C8H3ClF3N
분자량: 205.56

이름 및 동의어

4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-2DTXSID20371385RefChem:98418DTXCID80322419671-867-64-Chloro-3-trifluoromethylbenzonitrile2-Chloro-5-cyanobenzotrifluorideMFCD00190117Benzonitrile, 4-chloro-3-(trifluoromethyl)-3-trifluoromethyl-4-chlorobenzonitrile4-chloro-3-(trifluoromethyl)benzenecarbonitrile

이름 더 보기

2-Chloro-5-cyanobenzotrifluoride98%2-Chloro-5-cyanobenzotrifluoride 98%4-Chloro-3-(trifluoromethyl)benzonitrile 98%4-Chloro-3-(trifluoromethyl)benzonitrile >3-trifluoromethyl-4-chlorophenyl-carbonitrile2-Chloro-5-cyanobenzotrifluoride, 4-Chloro-alpha,alpha,alpha-trifluor

SCHEMBL628094SCHEMBL6222890CK2147SBB055261AKOS005254281CS-W015359FC70866PS-8094

데이터베이스 식별자

CAS: 1735-54-2
PubChem CID: 2736474
DTXSID: DTXSID20371385
EC Number: 671-867-6
Nikkaji: J1.675.705E

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 66 · 66-68°C
끓는 점: 100 · 100-105°C 11mm
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
인화점: 100 · 100-105°C/11mm
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 2103768 · 2103768
InChI: InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKey: VBPYHJRQZZCFCW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C(C(F)(F)F)=C1

화학적 성질

Off-white crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.