3-フルオロ-5-(トリフルオロメチル)フェニルイソシアナート

1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene

HCID 3445672

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 302912-19-2
標準SMILES: O=C=Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
分子式: C8H3F4NO
平均分子量: 205.11 g/mol
単同位体質量: 205.01507637

名称と識別子

優先名称: 1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene
IUPAC: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
現地名: 3-フルオロ-5-(トリフルオロメチル)フェニルイソシアナート
英語名: 3-Fluoro-5-(trifluoromethyl)phenyl
分子式: C8H3F4NO
分子量: 205.11

名称と別名

1-fluoro-3-isocyanato-5-(trifluoromethyl)benzeneRefChem:432802623-624-03-Fluoro-5-(trifluoromethyl)phenyl isocyanate302912-19-2Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)-MFCD018635773-Fluoro-5-(trifluoromethyl)phenyl3-fluoro-5-trifluoromethylphenyl isocyanateSCHEMBL60268DTXSID40392532Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)- (9CI)

名称をさらに表示

3-フルオロ-5-(トリフルオロメチル)フェニルイソシアナート3-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97%3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97+%

GEO-01406SBB093422AKOS0052545003-fluoro-5-trifluoromethylphenylisocyanateAS-19797SY1101773-fluoro-5-(trifluoromethyl)phenylisocyanate5-fluoro-3-(trifluoromethyl)benzenisocyanate

データベース識別子

CAS: 302912-19-2
PubChem CID: 3445672
DTXSID: DTXSID40392532
EC Number: 623-624-0

物性

構造計算による物性

XLogP: 3.7
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: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 246

物理化学的性質

沸点: 164 °C · 164 °C (lit.)
比重(密度): 1.423 g/mL · 1.423 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.446(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
SMILES: Fc1cc(cc(c1)C(F)(F)F)N=C=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；Resp. Sens. 1 (97.6%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN2206
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 23-26-36
hazard_class: 6.1
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: 10 - Combustible liquids

化学と産業

応用分野

使用3-Fluoro-5-(trifluoromethyl)phenyl isocyanate is used as a reactant in the preparation of RIP1 kinase inhibitors for the treatment of pathologies associated with necroptosis.

一般的な説明3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, also known as 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene, is an organic building block containing an isocyanate group.