ブロモフェニル酢酸メチル

Benzeneacetic acid, alpha-bromo-, methyl ester

HCID 137806

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3042-81-7
標準SMILES: COC(=O)C(Br)c1ccccc1
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
分子式: C9H9BrO2
平均分子量: 229.07 g/mol
単同位体質量: 227.97859

名称と識別子

優先名称: Benzeneacetic acid, alpha-bromo-, methyl ester
IUPAC: methyl 2-bromo-2-phenylacetate
現地名: ブロモフェニル酢酸メチル
英語名: Methyl alpha-bromophenylacetate
分子式: C9H9BrO2
分子量: 229.07

名称と別名

3042-81-7methyl 2-bromo-2-phenylacetateBenzeneacetic acid, alpha-bromo-, methyl esterDTXSID501268424NSC 243708RefChem:562915DTXCID801699056608-480-9Methyl alpha-bromophenylacetateMethyl Bromo(phenyl)acetateMethyl bromophenylacetate37167-62-7

名称をさらに表示

α-ブロモベンゼン酢酸メチルフェニルブロモ酢酸メチルα-ブロモフェニル酢酸メチル2-ブロモ-2-フェニル酢酸メチルブロモフェニル酢酸メチルメチル 2-ブロモ-2-フェニルアセタートMethyl α-BromophenylacetateMethyl α-altropyranoside(2RS,3RS)-α-L-LyxopyranosideMethyl α-broMo acid-Bromophenylacetate-Cyclopentylmandelate4-(Methoxy-d3)-αMethylbromophenylacetate

Methylalpha-bromophenylacetateMFCD00013535methyl a-bromophenylacetatealpha-Bromophenylacetic Acid Methyl EsterMethyl .alpha.-bromophenylacetateMethyl .alpha.-bromo-.alpha.-phenylacetatemethyl 2-phenyl-2-bromoacetatePhenyl-bromessigsaure-methylester

データベース識別子

CAS: 3042-81-7
PubChem CID: 137806
DTXSID: DTXSID501268424
EC Number: 608-480-9
Nikkaji: J104.744B

物性

構造計算による物性

XLogP: 2.6
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 153

物理化学的性質

沸点: 113 °C3 · 113 °C3 mm Hg(lit.)
比重(密度): 1.46 g/mL · 1.46 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.554
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: Colorless to Light orange to Yellow
BRN: 1102743 · 1102743
InChI: 1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey: NHFBYYMNJUMVOT-UHFFFAOYSA-N
SMILES: COC(=O)C(Br)c1ccccc1

化学的性質

化学的特性Light yellow to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 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 53 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29163990
risk_code: 36/37/38-34
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/39-45-36/37/39
hazard_class: 8
packing_group: II
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 · 2 件

使用Methyl α-bromophenylacetate may be used as initiator during ESR study of atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA) and ethylene glycol dimethacrylate (EGDMA). It may be used as reagent in the homopolymerization of MMA in supercritical carbon dioxide.

一般的な説明Methyl α-bromophenylacetate is an ester. Palladium catalyzed homocoupling reaction of methyl α-bromophenylacetate with 3,5-dimethyl phenyl boronic acid is reported.