3-ブロモ-5-フルオロベンゾトリフルオリド

3-Bromo-5-fluorobenzotrifluoride

HCID 2736323CAS 130723-13-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Fc1cc(Br)cc(C(F)(F)F)c1
InChIKey: LIGBGEJPUQBLTG-UHFFFAOYSA-N
分子式: C7H3BrF4
平均分子量: 243 g/mol
単同位体質量: 241.93542508

名称と識別子

優先名称: 3-Bromo-5-fluorobenzotrifluoride
IUPAC: 1-bromo-3-fluoro-5-(trifluoromethyl)benzene
現地名: 3-ブロモ-5-フルオロベンゾトリフルオリド
英語名: 3-Bromo-5-fluorobenzotrifluoride
分子式: C7H3BrF4
分子量: 243

名称と別名

3-Bromo-5-fluorobenzotrifluoride130723-13-6DTXSID50371277RefChem:93205DTXCID60322311642-494-6LIGBGEJPUQBLTG-UHFFFAOYSA-N1-Bromo-3-fluoro-5-(trifluoromethyl)benzeneMFCD00042498Benzene, 1-bromo-3-fluoro-5-(trifluoromethyl)-3-Bromo-5-flurobenzotrifluoride3-fluoro-5-trifluoromethylbromobenzene

名称をさらに表示

3-ブロモ-5-フルオロベンゾトリフルオリド3-ブロモ-5-フルオロベンゾトリフルオライド臭化物3-ブロモ-5-フルオロベンゾトリフルオライド1-BROMO-3-(TR3-Bromo-5-fluorobenz5-bromo-3-fluorobenzonitrile5-fluoro-3-bromobenzoTrifluoride3-bromo-5-fluorotrifluorotoluene3-fluoro-5-bromo-benzotrifluoride3-Bromo-5-fluorobenzotrifluoride97%

3-bromo-5-fluoro-trifluoromethylbenzene3-Fluoro-5-trifluoromethyl-bromobenzeneSY0183531-bromo-3-fluoro-5-(trifluoromethyl)-benzeneEN300-375071-bromo-3-fluoro-5-trifluoromethyl benzene3-Bromo-alpha,alpha,alpha,5-tetrafluorotolueneFT-0615177

データベース識別子

CAS: 130723-13-6
PubChem CID: 2736323
DTXSID: DTXSID50371277
EC Number: 642-494-6

物性

構造計算による物性

XLogP: 3.6
極性表面積: 0 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: 0
重原子数: 12
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 138 · 138-139 °C (lit.)
比重(密度): 1.511 g/mL · 1.511 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.456(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体または低融点固体
色: 無色～黄色
InChI: InChI=1S/C7H3BrF4/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
InChIKey: LIGBGEJPUQBLTG-UHFFFAOYSA-N
SMILES: C1(Br)=CC(C(F)(F)F)=CC(F)=C1
CAS データベース: 130723 · 130723-13-6(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (11.1%): Flammable liquid and vapor [Warning Flammable liquids]

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

Aggregated GHS information provided per 9 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 (11.1%)

安全データ

wgk: 3
hs_code: 29039990
risk_code: 36/37/38-20/21/22
消防法: 危-4-3-III
hazard_code: Xi,Xn
safety_code: 23-24/25-36-26
hazard_class: IRRITANT
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

応用分野 · 1 件

使用3-Bromo-5-fluorobenzotrifluoride (1-Bromo-3-fluoro-5-(trifluoromethyl)benzene) may be used in the preparation of:6-(3-fluoro-5-trifluoromethylphenyl)-hex-5-ynoic acid methyl ester (E)-5-[1-(3-fluoro-5-trifluoromethylphenyl)-5-methoxycarbonyl-pent-1-enyl]-2-methoxy-3-methylbenzoic acid methyl ester (E)-3-[4-(3-fluoro-5-trifluoromethylphenyl)-4-(3,4-dimethoxyphenyl)-but-3-enyl]-oxazolidin-2-one(E)-5-[1-(3-fluoro-5-trifluoromethylphenyl)-4-(2-oxo-oxazolidin-3-yl)-but-1-enyl]-2-methoxy-3-methylbenzoic acid methyl ester