3-(トリフルオロメトキシ)ベンジルブロミド

1-(Bromomethyl)-3-(trifluoromethoxy)benzene

HCID 737176

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 159689-88-0
標準SMILES: FC(F)(F)Oc1cccc(CBr)c1
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
分子式: C8H6BrF3O
平均分子量: 255.03 g/mol
単同位体質量: 253.95541157

名称と識別子

優先名称: 1-(Bromomethyl)-3-(trifluoromethoxy)benzene
IUPAC: 1-(bromomethyl)-3-(trifluoromethoxy)benzene
現地名: 3-(トリフルオロメトキシ)ベンジルブロミド
英語名: 3-(Trifluoromethoxy)benzyl bromide
分子式: C8H6BrF3O
分子量: 255.03

名称と別名

1-(bromomethyl)-3-(trifluoromethoxy)benzeneRefChem:427269626-656-33-(Trifluoromethoxy)benzyl bromide159689-88-0Benzene, 1-(bromomethyl)-3-(trifluoromethoxy)-MFCD00061271[3-(bromomethyl)phenoxy]trifluoromethaneSCHEMBL77358CK2036AKOS0052573021-bromomethyl-3-trifluoromethoxy-benzene

名称をさらに表示

3-(トリフルオロメトキシ)ベンジルブロミドα-ブロモ-3-(トリフルオロメトキシ)トルエンM-(トリフルオロメトキシ)ベンジル=ブロミドPretomanid Impurity 5m-(Trifluoromethoxy)benzyl Bromideà-bromo-3-(trifluoromethoxy)toluenea-Bromo-3-(trifluoromethoxy)toluene3-(Trifluoromethoxy)benzylbromide97%3-(Bromomethyl)trifluoromethoxybenzene3-(Trifluoromethoxy)benzyl bromide 97%

3-(Trifluoromethoxy)benzyl bromide, 97%3-Trifluoromethoxybenzyl bromidealpha-Bromo-3-(trifluoromethoxy)toluene3-(trifluoromethoxy)benzylbromide3-Trifluoromethoxy Benzyl bromide3-trifluoromethoxybenzylbromide3-trifluoromethoxy-benzylbromideSCHEMBL30516108

データベース識別子

CAS: 159689-88-0
PubChem CID: 737176
DTXSID: DTXSID20353181
EC Number: 626-656-3
Nikkaji: J2.620.200K

物性

構造計算による物性

XLogP: 3.8
極性表面積: 9.2 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: 2
重原子数: 13
形式電荷: 0
複雑度: 160

物理化学的性質

沸点: 179 °C · 179 °C(lit.)
比重(密度): 1.572 g/mL · 1.572 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.478(lit.)
闪点: 192 °F · 192 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: clear liquid
色: Colorless to Light orange to Yellow
比重: 1.5838 · 1.5838
BRN: 8052203 · 8052203
InChI: InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC(OC(F)(F)F)=C1
CAS データベース: 159689 · 159689-88-0(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

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 48 reports by companies from 6 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 3265 8/PG 2
hs_code: 29093090
risk_code: 34
消防法: 危-4-3-III
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III

化学と産業

応用分野

使用3-(Bromomethyl)trifluoromethoxybenzene is a reagent used in the preparation of aminophosphorylalkanoic acid derivatives as aminopeptidase A inhibitors.

一般的な説明3-(Trifluoromethoxy)benzyl bromide undergoes the Friedel-Crafts polymerization in the presence of aluminum chloride catalyst to afford the polymer.