2-フルオロ-6-(トリフルオロメチル)ベンジルブロミド

2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene

HCID 2737573CAS 239087-08-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Fc1cccc(C(F)(F)F)c1CBr
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
分子式: C8H5BrF4
平均分子量: 257.02 g/mol
単同位体質量: 255.95107514

名称と識別子

優先名称: 2-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
IUPAC: 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzene
現地名: 2-フルオロ-6-(トリフルオロメチル)ベンジルブロミド
英語名: 2-Fluoro-6-(trifluoromethyl)benzyl bromide
分子式: C8H5BrF4
分子量: 257.02

名称と別名

239087-08-22-(bromomethyl)-1-fluoro-3-(trifluoromethyl)benzeneRefChem:459933627-330-32-Fluoro-6-(trifluoromethyl)benzyl bromide2-fluoro-6-trifluoromethylbenzyl bromideMFCD00082477SCHEMBL488856Benzene, 2-(bromomethyl)-1-fluoro-3-(trifluoromethyl)-AKOS015854287F07322-fluoro-6-trifluoromethylbenzylbromide

名称をさらに表示

2-フルオロ-6-(トリフルオロメチル)ベンジルブロミド2-(ブロモメチル)-3-フルオロベンゾトリフルオリドα'-ブロモ-α,α,α,3-テトラフルオロ-o-キシレンCAS:239087-08-22-(Bromomethyl)-3-fluorobenzotrifluoride2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIà-bromo-2-fluoro-6-(trifluoromethyl)toluenea-Bromo-2-fluoro-6-(trifluoromethyl)toluene2-Fluoro-6-(trifluoromethyl)benzylBromide>2-Fluoro-6-(trifluoromethyl)benzylbromide98%2-Fluoro-6-(trifluoromethyl)benzyl bromide 98%

2-Bromomethyl-3-fluorobenzotrifluorideAM840642-fluoro-6-(trifluoromethyl)benzylbromideSCHEMBL29395789DTXSID00372153CL8707SBB070884BM-0758

データベース識別子

CAS: 239087-08-2
PubChem CID: 2737573
DTXSID: DTXSID00372153
EC Number: 627-330-3

物性

構造計算による物性

XLogP: 3.5
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: 1
重原子数: 13
形式電荷: 0
複雑度: 168

物理化学的性質

融点: 38 · 38-42 °C (lit.)
沸点: 186 ℃ · 186℃
比重(密度): 1.64 · 1.640
闪点: 225 °F · 225 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Toluene
外見: powder to crystal
色: White to Light yellow
InChI: InChI=1S/C8H5BrF4/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
InChIKey: RINUERVPFANASB-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(C(F)(F)F)=C1CBr
CAS データベース: 239087 · 239087-08-2(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 1759 8/PG 3
hs_code: 29039990
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-36/37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用As a raw material, 2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL BROMIDE involved in the synthesis of elagolix, an oral prescription medication used to manage moderate to severe pain linked to endometriosis[1].