1-イソシアナト-2-(メチルチオ)ベンゼン

1-Isocyanato-2-(methylsulfanyl)benzene

HCID 2736989CAS 52260-30-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CSc1ccccc1N=C=O
InChIKey: WQXASSKJZYKJSI-UHFFFAOYSA-N
分子式: C8H7NOS
平均分子量: 165.21 g/mol
単同位体質量: 165.02483484

名称と識別子

優先名称: 1-Isocyanato-2-(methylsulfanyl)benzene
IUPAC: 1-isocyanato-2-methylsulfanylbenzene
現地名: 1-イソシアナト-2-(メチルチオ)ベンゼン
英語名: 2-(METHYLTHIO)PHENYL ISOCYANATE
分子式: C8H7NOS
分子量: 165.21

名称と別名

1-isocyanato-2-(methylsulfanyl)benzeneRefChem:433309624-968-42-(Methylthio)phenyl isocyanate52260-30-71-isocyanato-2-methylsulfanylbenzene2-(Methylthio)phenylisocyanate1-isocyanato-2-(methylthio)benzeneMFCD000370762-(methylsulphanyl)phenyl isocyanateBenzene, 1-isocyanato-2-(methylthio)-2-methylthiobenzenisocyanate

名称をさらに表示

1-イソシアナト-2-(メチルチオ)ベンゼンBUTTPARK 95\04-252-(Methylsulphanyl)phenyl isocyanate 95+%2-Isocyanatothioanisole, 1-Isocyanato-2-(methylthio)benzene, 2-Isocyanatophenyl methyl sulphide2-Isocyanatothioanisole, 1-Isocyanato-2-(methylsulphanyl)benzene, 2-Isocyanatophenyl methyl sulphide

2-methylthio phenylisocyanateSCHEMBL6236082-methylthio phenyl isocyanateDTXSID60371748WQXASSKJZYKJSI-UHFFFAOYSA-NSBB0879321-isocyanato-2-methylsulfanyl-benzeneAKOS015950710

データベース識別子

CAS: 52260-30-7
PubChem CID: 2736989
DTXSID: DTXSID60371748
EC Number: 624-968-4

物性

構造計算による物性

XLogP: 3.2
極性表面積: 54.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 165

物理化学的性質

沸点: 126 °C5 · 126 °C5 mm Hg(lit.)
比重(密度): 1.21 g/mL · 1.21 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.6(lit.)
闪点: 230 °F · >230 °F

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