イソシアン酸2-フルオロフェニル

2-Fluorophenyl isocyanate

HCID 85588CAS 16744-98-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=Nc1ccccc1F
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
分子式: C7H4FNO
平均分子量: 137.11 g/mol
単同位体質量: 137.02769197

名称と識別子

優先名称: 2-Fluorophenyl isocyanate
IUPAC: 1-fluoro-2-isocyanatobenzene
現地名: イソシアン酸2-フルオロフェニル
英語名: 2-Fluorophenyl isocyanate
分子式: C7H4FNO
分子量: 137.11

名称と別名

2-Fluorophenyl isocyanate16744-98-2o-Fluorophenyl isocyanateBenzene, 1-fluoro-2-isocyanato-Isocyanic acid o-fluorophenyl esterEINECS 240-804-0DTXSID70168287RefChem:87180DTXCID8090778240-804-0VZNCSZQPNIEEMN-UHFFFAOYSA-N1-Fluoro-2-isocyanatobenzene

名称をさらに表示

イソシアン酸2-フルオロフェニルイソシアン酸o-フルオロフェニル2-フルオロフェニルイソシアナート1-フルオロ-2-イソシアナトベンゼンo-フルオロフェニルイソシアナートイソシアン酸2-フルオロフェニル, 98%2-Flurophenyl isocyanate2-Isocyanatofluorobenzene2-Fluoroisocyanatobenzene2-Fluorophenyl Isocynaate2-Fluorophenylisocyanate97%2-FluorophenylIsocyanate>2-Fluoro-1-isocyanatobenzene

2-FLUOROPHENylisoCYANATE1-Fluoro-2-isocyanato-benzeneMFCD000019962-fluorobenzenisocyanateD91128Isocyanic Acid 2-Fluorophenyl Ester1-Fluoro-2-iso2-flurophenylisocyanate

データベース識別子

CAS: 16744-98-2
PubChem CID: 85588
DTXSID: DTXSID70168287
EC Number: 240-804-0
Nikkaji: J208.637I

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: 1
重原子数: 10
形式電荷: 0
複雑度: 154

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

沸点: 56 · 56-58 °C
比重(密度): 1.222 g/mL · 1.222 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5144(lit.)
闪点: 123 °F · 123 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 無色透明～微褐色
BRN: 1210127 · 1210127
InChI: 1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
SMILES: Fc1ccccc1N=C=O
CAS データベース: 16744 · 16744-98-2(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to slightly brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291000
risk_code: 10-20/21/22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,T
hazard_note: Toxic/Lachrymatory
safety_code: 16-23-26-27-28-36/37/39
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用2-Fluorophenyl isocyanate is a reagent used in the synthesis of wtRET and V804MRET inhibitors which may be used in the treatment of several neoplastic diseases and cancer treatments.

一般的な説明2-Fluorophenyl isocyanate is the main component of essential oil from Rhododendron thymifolium Maxim. Molecular geometry of 2-fluorophenyl isocyanate has been investigated by microwave spectroscopy and nuclear magnetic resonance spectroscopy.