イソシアン酸4-フルオロベンジル

1-Fluoro-4-(isocyanatomethyl)benzene

HCID 2733376CAS 132740-43-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=NCc1ccc(F)cc1
InChIKey: HHSIWJYERNCLKQ-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334203

名称と識別子

優先名称: 1-Fluoro-4-(isocyanatomethyl)benzene
IUPAC: 1-fluoro-4-(isocyanatomethyl)benzene
現地名: イソシアン酸4-フルオロベンジル
英語名: 4-Fluorobenzyl isocyanate
分子式: C8H6FNO
分子量: 151.14

名称と別名

1-fluoro-4-(isocyanatomethyl)benzeneRefChem:432822628-155-54-Fluorobenzyl isocyanate132740-43-34-FLUOROBENZylisoCYANATEBenzene, 1-fluoro-4-(isocyanatomethyl)-MFCD00673062(4-fluorophenyl)methanisocyanateZINC025681244-fluorobezylisocyanatep-fluorobenzyl isocyanate

名称をさらに表示

イソシアン酸4-フルオロベンジルイソシアン酸4‐フルオロベンジル1-フルオロ-4-(イソシアナトメチル)ベンゼン4-フルオロベンジルイソシアナート4-Fluorobenzyl isocyanate,98%4-FLUOROBENZYL ISOCYANATE 98%4-Fluorobenzyl isocyanate, GC 98%Fluoro-4-(isocyanatomethyl)benzene

SCHEMBL5029(4-Fluoro)benzyl isocyanate4-fluorophenylmethyl isocyanate487309_ALDRICH4-Fluorobenzyl isocyanate, 98%DTXSID30369874(4-Fluorophenyl)methyl isocyanateHHSIWJYERNCLKQ-UHFFFAOYSA-N

データベース識別子

CAS: 132740-43-3
PubChem CID: 2733376
DTXSID: DTXSID30369874
EC Number: 628-155-5

物性

構造計算による物性

XLogP: 2.8
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: 2
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

沸点: 211 °C · 211 °C(lit.)
比重(密度): 1.186 g/mL · 1.186 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.505(lit.)
闪点: 199 °F · 199 °F
貯蔵温度: -20 °C · -20°C
外見: 液体
色: 無色
InChI: 1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey: HHSIWJYERNCLKQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CN=C=O)cc1

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.6%): 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 42 reports by companies from 5 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 (97.6%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
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 · 2 件

使用4-Fluorobenzyl isocyanate may be used as a reagent in the synthesis of 3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide and (S)-2-(4-fluorobenzyl)-7-hydroxy-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione.

一般的な説明4-Fluorobenzyl isocyanate, also known as 1-fluoro-4-(isocyanatomethyl)benzene, is an organic building block containing an isocyanate group.