3-Methylbenzyl isocyanate

HCID 2733387

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 61924-25-2
표준 SMILES: Cc1cccc(CN=C=O)c1
InChIKey: JCUQBSLBFAVVOS-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

이름 및 식별자

우선 이름: 3-Methylbenzyl isocyanate
IUPAC: 1-(isocyanatomethyl)-3-methylbenzene
영어명: 3-METHYLBENZYL ISOCYANATE
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

3-Methylbenzyl isocyanate61924-25-2DTXSID40369885RefChem:281055DTXCID90320921625-628-81-(isocyanatomethyl)-3-methylbenzeneMFCD00673059Benzene, 1-(isocyanatomethyl)-3-methyl-3-Methbenzyl isocyanatem-Xylylisocyanat3-Methbenzylisocyanate

이름 더 보기

3-(Isocyanatomethyl)toluene3-Methylbenzyl isocyanate 98%3-Methylbenzyl isocyanate,97%SCHEMBL1023733(3-methylphenyl)methanisocyanateSCHEMBL311580813-Methylbenzyl isocyanate, 98%JCUQBSLBFAVVOS-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 61924-25-2
PubChem CID: 2733387
DTXSID: DTXSID40369885
EC Number: 625-628-8

물성

구조 계산 물성

XLogP: 3.2
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: 161

물리화학적 성질

끓는 점: 34 · 34-36 °C/0.1 mmHg (lit.)
밀도: 1.052 g/mL · 1.052 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.523(lit.)
인화점: 225 °F · 225 °F
저장 조건: 2 · 2-8°C
InChI: 1S/C9H9NO/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
InChIKey: JCUQBSLBFAVVOS-UHFFFAOYSA-N
SMILES: Cc1cccc(CN=C=O)c1

화학적 성질

clear colorless to 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 39 reports by companies from 2 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
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
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

화학 및 산업

응용 분야

일반 설명3-Methylbenzyl isocyanate, also known as 1-(isocyanatomethyl)-3-methylbenzene, is an organic building block containing an isocyanate group. Its vapor pressure has been reported.