3-Methylbenzyl isocyanate

HCID 2733387

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基本情報

CAS: 61924-25-2
標準SMILES: Cc1cccc(CN=C=O)c1
InChIKey: JCUQBSLBFAVVOS-UHFFFAOYSA-N
分子式: C9H9NO
平均分子量: 147.17 g/mol
単同位体質量: 147.06841391

名称と識別子

優先名称: 3-Methylbenzyl isocyanate
IUPAC: 1-(isocyanatomethyl)-3-methylbenzene
英語名: 3-METHYLBENZYL ISOCYANATE
分子式: C9H9NO
分子量: 147.17

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.2
極性表面積: 29.4 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 161

物理化学的性質

沸点: 34 · 34-36 °C/0.1 mmHg (lit.)
比重(密度): 1.052 g/mL · 1.052 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.523(lit.)
闪点: 225 °F · 225 °F
貯蔵温度: 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
CAS データベース: 61924 · 61924-25-2(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

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
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

一般的な説明3-Methylbenzyl isocyanate, also known as 1-(isocyanatomethyl)-3-methylbenzene, is an organic building block containing an isocyanate group. Its vapor pressure has been reported.