4-Fluorobenzoyl isothiocyanate

HCID 249089

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 78225-74-8
標準SMILES: O=C(N=C=S)c1ccc(F)cc1
InChIKey: GZMSWUYBYCVYKI-UHFFFAOYSA-N
分子式: C8H4FNOS
平均分子量: 181.19 g/mol
単同位体質量: 180.99976297

名称と識別子

優先名称: 4-Fluorobenzoyl isothiocyanate
IUPAC: 4-fluorobenzoyl isothiocyanate
英語名: NSC67049
分子式: C8H4FNOS
分子量: 181.19

名称と別名

4-fluorobenzoyl isothiocyanate78225-74-8DTXSID60290147RefChem:292906DTXCID40241293805-214-5NSC67049MFCD121887064-fluorobenzoylisothiocyanateSCHEMBL572232GZMSWUYBYCVYKI-UHFFFAOYSA-NDDA22574

名称をさらに表示

Benzoyl isothiocyanate, 4-fluoro-

NSC-67049AKOS0090750214-Fluoro-1-benzenecarbonyl isothiocyanateDS-0150104-Fluoro-n-(sulfanylidenemethylidene)benzamideEN300-21908G65661

データベース識別子

CAS: 78225-74-8
PubChem CID: 249089
DTXSID: DTXSID60290147
EC Number: 805-214-5

物性

構造計算による物性

XLogP: 3.3
極性表面積: 61.5 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: 12
形式電荷: 0
複雑度: 217

物理化学的性質

沸点: 265.6 · 265.6±23.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.