CAS 3042-81-7|methyl 2-bromo-2-phenylacetate|alpha-Bromophenylacetic acid methyl ester|α-溴苯乙酸甲酯|Methyl alpha-bromophenylacetate|methyl 2-bromo-2-phenylacetate|Methyl bromophenyl acetate|Methy...

基本信息

化学结构

分子式

C₉H₉BrO₂

分子量

229.07056

精确质量

227.97859153

电荷

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3

InChIKey

NHFBYYMNJUMVOT-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(c1ccccc1)Br

Isomeric Smiles

BrC(c1ccccc1)C(=O)OC

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.581817

LogD (pH = 7.4)

2.581817

Log P

2.581817

摩尔折射率

49.5074

极化性

19.370966

极化表面积

26.3

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

methyl 2-bromo-2-phenylacetate

IUPAC传统名

methyl 2-bromo-2-phenylacetate

别名

alpha-Bromophenylacetic acid methyl esterα-溴苯乙酸甲酯Methyl alpha-bromophenylacetateMethyl bromophenyl acetateMethyl α-bromophenylacetatemethyl 2-bromo-2-phenylacetate(±)-α-溴苯乙酸甲酯(±)-α-Bromophenylacetic acid methyl ester(±)-Methyl α-bromophenylacetate(±)-α-溴代苯乙酸甲酯

名称和标识

数据登录号

CAS号

Beilstein号

MDL号

PubChem CID

PubChem SID