2-アミノ-5-フルオロベンゾトリフルオリド

4-Fluoro-2-(trifluoromethyl)aniline

HCID 67853CAS 393-39-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(F)cc1C(F)(F)F
InChIKey: LRCQLCWUUBSUOY-UHFFFAOYSA-N
分子式: C7H5F4N
平均分子量: 179.11 g/mol
単同位体質量: 179.03581204

概要

4-fluoro-2-(trifluoromethyl)aniline is an organic molecular entity.

名称と識別子

優先名称: 4-Fluoro-2-(trifluoromethyl)aniline
IUPAC: 4-fluoro-2-(trifluoromethyl)aniline
現地名: 2-アミノ-5-フルオロベンゾトリフルオリド
英語名: 2-Amino-5-fluorobenzotrifluoride
分子式: C7H5F4N
分子量: 179.11

名称と別名

4-Fluoro-2-(trifluoromethyl)aniline393-39-5Benzenamine, 4-fluoro-2-(trifluoromethyl)-alpha,alpha,alpha,4-Tetrafluoro-o-toluidineNSC-10325T5T8A7TV37RefChem:1070669206-886-72-Amino-5-fluorobenzotrifluorideMFCD000078314-Fluoro-2-trifluoromethyl-phenylamine4-Fluoro-2-trifluoromethylaniline

名称をさらに表示

2-アミノ-5-フルオロベンゾトリフルオリド4-フルオロ-2-(トリフルオロメチル)ベンゼンアミン4-フルオロ-2-(トリフルオロメチル)アニリン5-フルオロ-2-アミノベンゾトリフルオリドα,α,α,4-テトラフルオロ-o-トルイジン4-フルオロ-2-トリフルオロメチルアニリン2-アミノ-5-フルオロベンゾトリフルオリド, 97%2-(トリフルオロメチル)-4-フルオロアニリン2-Amino-5-fluorobenz4-Fluoro-2-(Trifluoromethyl)anα,α,α,4-Tetrafluoro-o-toluidine5-FLUORO-2-AMINOBENZOTRIFLUORIDE2-Amino-5-fluorobenzotrifluoride99%2-(Trifluoromethyl)-4-fluoroaniline2-Amino-5-fluorobenzotrifluoride 99%2-Amino-5-fluorobenzotrifluoride >

NSC103254-Fluoro-2-(trifluoromethyl)benzenamine4-fluoro-2-(trifluoromethyl)-anilineBP-11269EN300-682314-fluoro-2-(trifluoromethyl)phenylaminealpha,alpha,alpha-4-Tetrafluoro-o-toluidineEINECS 206-886-7

データベース識別子

CAS: 393-39-5
PubChem CID: 67853
DTXSID: DTXSID9022029
ChEBI: CHEBI:230764
UNII: T5T8A7TV37
EC Number: 206-886-7
Nikkaji: J149.712J

物性

構造計算による物性

XLogP: 2.2
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 70 · 70-72 °C17.5 mm Hg(lit.)
比重(密度): 1.38 g/mL · 1.38 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.464(lit.)
闪点: 162 °F · 162 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 1.52 · 1.52±0.10(Predicted)
外見: clear liquid
色: Colorless to Yellow to Orange
比重: 1.38 · 1.380
BRN: 2098758 · 2098758
InChI: 1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChIKey: LRCQLCWUUBSUOY-UHFFFAOYSA-N
SMILES: Nc1ccc(F)cc1C(F)(F)F
CAS データベース: 393 · 393-39-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenamine, 4-fluoro-2-(trifluoromethyl)-(393-39-5)
EPAの化学物質情報: 4 · 4-Fluoro-2-(trifluoromethyl)aniline (393-39-5)

化学的性質

化学的特性clear light yellow to pale brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 48 reports by companies from 8 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 (100%)

安全データ

wgk: 3
hs_code: 29039990
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

用途有機合成原料。

使用4-Fluoro-2-(trifluoromethyl)aniline was used in the preparation of 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxo-2H-chromen-3-yl]-N-[4-fluoro-2-(trifluoro-methyl)phenyl]acetamide.