イソシアン酸3,4-ジフルオロフェニル

3,4-Difluorophenyl isocyanate

HCID 2734708

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 42601-04-7
標準SMILES: O=C=Nc1ccc(F)c(F)c1
InChIKey: YBWJVFMNWMLZEN-UHFFFAOYSA-N
分子式: C7H3F2NO
平均分子量: 155.1 g/mol
単同位体質量: 155.01827016

名称と識別子

優先名称: 3,4-Difluorophenyl isocyanate
IUPAC: 1,2-difluoro-4-isocyanatobenzene
現地名: イソシアン酸3,4-ジフルオロフェニル
英語名: 3,4-Difluorophenyl isocyanate
分子式: C7H3F2NO
分子量: 155.1

名称と別名

3,4-Difluorophenyl isocyanate42601-04-7DTXSID80370455RefChem:270931DTXCID10321490627-602-11,2-difluoro-4-isocyanatobenzene3,4-DifluorophenylisocyanateMFCD000657111,2-DIFLUORO-4-ISOCYANATO-BENZENE3,4-Difluoro phenyl isocyanate3,4-difluorobenzenisocyanate

名称をさらに表示

イソシアン酸3,4-ジフルオロフェニル3,4-DifluorophenylIsocyanate>3,4-Difluoro-1-isocyanatobenzene3,4-Difluorophenyl isocyanate 2GRBenzene, 1,2-difluoro-4-isocyanato-

Isocyanic Acid 3,4-Difluorophenyl Ester3,4-difluoro-phenylisocyanateSCHEMBL1615403,4-difluoro-phenyl isocyanateSCHEMBL29824353YBWJVFMNWMLZEN-UHFFFAOYSA-N1-isocyanato-3,4-difluoro benzeneGEO-01057

データベース識別子

CAS: 42601-04-7
PubChem CID: 2734708
DTXSID: DTXSID80370455
EC Number: 627-602-1

物性

構造計算による物性

XLogP: 3.1
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: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 179

物理化学的性質

沸点: 164 °C · 164 °C(lit.)
比重(密度): 1.326 g/mL · 1.326 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.498(lit.)
闪点: 145 °F · 145 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
色: 黄色
InChI: InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey: YBWJVFMNWMLZEN-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(N=C=O)C=C1F

化学的性質

化学的特性Yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.3%): 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 43 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 (95.3%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 2
hs_code: 29291090
risk_code: 20/21/22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn,T
hazard_note: Toxic/Lachrymatory/Moisture Sensitive
safety_code: 26-36
hazard_class: 6.1
packing_group: III
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: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野

使用3,4-Difluorophenyl isocyanate may be used in the preparation of (±)-trans-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide.

一般的な説明3,4-Difluorophenyl isocyanate, also known as 1,2-difluoro-4-isocyanatobenzene, is an organic building block containing an isocyanate group.