3,4-디메탄올아이소사이아네이트

3,4-Dimethylphenyl isocyanate

HCID 4389663

기본 정보

CAS: 51163-27-0
표준 SMILES: Cc1ccc(N=C=O)cc1C
InChIKey: AYCDBMRVKSXYKW-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

개요

3,4-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.

이름 및 식별자

우선 이름: 3,4-Dimethylphenyl isocyanate
IUPAC: 4-isocyanato-1,2-dimethylbenzene
현지명: 3,4-디메탄올아이소사이아네이트
영어명: 3,4-DIMETHYLPHENYL ISOCYANATE
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

3,4-Dimethylphenyl isocyanate4-isocyanato-1,2-dimethylbenzene3,4-dimethylphenylisocyanate3,4-dimethyl phenylisocyanateCHEBI:60098DTXSID50402752RefChem:91222DTXCID80353607625-597-051163-27-0MFCD000138673,4-dimethyl phenyl isocyanate

이름 더 보기

3,4-디메탄올아이소사이아네이트3,4-Dimethylphenylisocyanate-97%Benzene, 4-isocyanato-1,2-dimethyl-

1-isocyanato-3,4-dimethyl-benzene4-isocyanato-1,2-dimethyl-benzeneBBL037753STK504576E781633,4-dimethylbenzenisocyanateF1945-0009Q27127076

데이터베이스 식별자

CAS: 51163-27-0
PubChem CID: 4389663
DTXSID: DTXSID50402752
ChEBI: CHEBI:60098
EC Number: 625-597-0
Nikkaji: J410.666K

물성

구조 계산 물성

XLogP: 4
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 172

물리화학적 성질

끓는 점: 85 °C2 · 85 °C2 mm Hg(lit.)
밀도: 1.051 g/mL · 1.051 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.536(lit.)
인화점: 198 °F · 198 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
수용성: 물에서 가수분해됩니다.
BRN: 775149 · 775149

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.