4-Chloro-2-fluorophenyl isocyanate

HCID 4558203CAS 51163-28-1

基本情報

標準SMILES: O=C=Nc1ccc(Cl)cc1F
InChIKey: HHFPUBQPIUYQJW-UHFFFAOYSA-N
分子式: C7H3ClFNO
平均分子量: 171.55 g/mol
単同位体質量: 170.98871962

名称と識別子

優先名称: 4-Chloro-2-fluorophenyl isocyanate
IUPAC: 4-chloro-2-fluoro-1-isocyanatobenzene
英語名: 4-CHLORO-2-FLUORO-1-ISOCYANATOBENZENE
分子式: C7H3ClFNO
分子量: 171.56

名称と別名

69922-26-54-Chloro-2-fluorophenyl isocyanateRefChem:98367624-973-151163-28-14-chloro-2-fluoro-1-isocyanatobenzeneMFCD037016004-chloro-2-fluorophenylisocyanate2-fluoro-4-chlorophenyl isocyanate4-chloro-2-fluoro-1-isocyanato-benzeneSCHEMBL163398SCHEMBL29574363

名称をさらに表示

Benzene, 4-chloro-2-fluoro-1-isocyanato-

HHFPUBQPIUYQJW-UHFFFAOYSA-NDTXSID901296873ALBB-003019UCA92226BBL037645GEO-03222STK502539AKOS000177819

データベース識別子

CAS: 51163-28-1、69922-26-5
PubChem CID: 4558203
DTXSID: DTXSID901296873
EC Number: 624-973-1

物性

構造計算による物性

XLogP: 3.5
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: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 181

物理化学的性質

沸点: 208.3 · 208.3±25.0 °C(Predicted)
比重(密度): 1.31 · 1.31±0.1 g/cm3(Predicted)
屈折率: 1.54 · 1.5400
闪点: 100 ° · 100°

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.