3-Chloro-4-fluorophenyl isocyanate

HCID 2734632

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 50529-33-4
표준 SMILES: O=C=Nc1ccc(F)c(Cl)c1
InChIKey: XVIPJBUXMFLHSI-UHFFFAOYSA-N
분자식: C7H3ClFNO
평균 분자량: 171.55 g/mol
단동위원소 질량: 170.98871962

이름 및 식별자

우선 이름: 3-Chloro-4-fluorophenyl isocyanate
IUPAC: 2-chloro-1-fluoro-4-isocyanatobenzene
영어명: 3-CHLORO-4-FLUOROPHENYL ISOCYANATE
분자식: C7H3ClFNO
분자량: 171.56

이름 및 동의어

3-Chloro-4-fluorophenyl isocyanate50529-33-4DTXSID10370408RefChem:278300DTXCID40321443627-588-72-chloro-1-fluoro-4-isocyanatobenzeneBenzene, 2-chloro-1-fluoro-4-isocyanato-MFCD000370372-chloro-1-fluoro-4-isocyanato-benzene3-chloro-4-fluorobenzenisocyanate3-Chloro-4-fluorophenylisocyanate

이름 더 보기

3-Chloro-4-fluorophenylisocyanate97%3-Chloro-4-fluorophenyl isocyanate 97%3-Chloro-4-fluorophenyl isocyanate,98%2-chloro-1-fluoro-4-isocyanatobenzene(SALTDATA: FREE)

OTAVA-BB 1055583AS043602-CHLORO-1-FLUORO-4-ISOCYANATO-BENZENSCHEMBL334925SCHEMBL294547843-chloro-4-fluoro-phenylisocyanate3-chloro-4-fluorophenyl-isocyanate3-chloro-4-fluoro phenyl isocyanate

데이터베이스 식별자

CAS: 50529-33-4
PubChem CID: 2734632
DTXSID: DTXSID10370408
EC Number: 627-588-7

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 181

물리화학적 성질

끓는 점: 44 °C17 · 44 °C17 mm Hg(lit.)
밀도: 1.377 g/mL · 1.377 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.541(lit.)
인화점: 190 °F · 190 °F
저장 조건: Refrigerator (+4°C)
물리적 상태: 액체
색상: 무색투명~미황색
BRN: 973324 · 973324
InChI: InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKey: XVIPJBUXMFLHSI-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(N=C=O)C=C1Cl

화학적 성질

colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (11.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.