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...

General Information

Structure

Molecular Formula

C₉H₉BrO₂

Molecular Mass

229.07056

Exact Mass

227.97859153

Charge

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.581817

LogD (pH = 7.4)

2.581817

Log P

2.581817

Molar Refractivity

49.5074

Polarizability

19.370966

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

methyl 2-bromo-2-phenylacetate

IUPAC Traditional name

methyl 2-bromo-2-phenylacetate

Synonyms

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

Names and Identifiers

Registration numbers

Beilstein Number

MDL Number

CAS Number

PubChem CID

PubChem SID