1-Chloro-2-(isocyanatomethyl)benzene

HCID 2733367CAS 55204-93-8

기본 정보

표준 SMILES: O=C=NCc1ccccc1Cl
InChIKey: IBRWLEYNCGRJLX-UHFFFAOYSA-N
분자식: C8H6ClNO
평균 분자량: 167.59 g/mol
단동위원소 질량: 167.01379149

이름 및 식별자

우선 이름: 1-Chloro-2-(isocyanatomethyl)benzene
IUPAC: 1-chloro-2-(isocyanatomethyl)benzene
영어명: 2-Chlorobenzyl isocyanate
분자식: C8H6ClNO
분자량: 167.59

이름 및 동의어

1-chloro-2-(isocyanatomethyl)benzeneRefChem:431197625-988-62-Chlorobenzyl isocyanate55204-93-82-CHLOROBENZylisoCYANATEMFCD00673061(2-chlorophenyl)methanisocyanate2chlorobenzylisocyanateBenzene, 1-chloro-2-(isocyanatomethyl)-2-chlorobenzyl-isocyanateSCHEMBL325486

이름 더 보기

TIMTEC-BB SBB0066452-Chlorobenzyl isocyanate,98%2-CHLOROBENZYL ISOCYANATE 98%

2-Chlorobenzyl isocyanate, 97%DTXSID403698651-chloro-2-isocyanatomethyl-benzeneSBB006645AKOS009157237DS-021620ST50824916EN300-270978

데이터베이스 식별자

CAS: 55204-93-8
PubChem CID: 2733367
DTXSID: DTXSID40369865
EC Number: 625-988-6
Nikkaji: J2.031.643H

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

물리화학적 성질

끓는 점: 238 °C · 238 °C(lit.)
밀도: 1.149 g/mL · 1.149 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.547(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
InChI: 1S/C8H6ClNO/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
InChIKey: IBRWLEYNCGRJLX-UHFFFAOYSA-N
SMILES: Clc1ccccc1CN=C=O

화학적 성질

clear colourless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects