CAS 5000-65-7|2-bromo-1-(3-methoxyphenyl)ethan-1-one|2-bromo-1-(3-methoxyphenyl)ethanone|2-Bromo-1-(3-methoxyphenyl)ethanone|2-Bromo-3'-methoxyacetophenone|2-Bromo-1-(3-methoxyphenyl)ethan-1-one|3-M...

General Information

Structure

Molecular Formula

C₉H₉BrO₂

Molecular Mass

229.07056

Exact Mass

227.97859153

Charge

InChI

InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3

InChIKey

IOOHBIFQNQQUFI-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1cccc(c1)OC

Isomeric Smiles

C(=O)(CBr)c1cc(ccc1)OC

Calculated Properties

JChem

Acid pKa

15.357832

H Acceptors

H Donor

LogD (pH = 5.5)

2.0960612

LogD (pH = 7.4)

2.0960612

Log P

2.0960612

Molar Refractivity

50.6607

Polarizability

19.335155

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-bromo-1-(3-methoxyphenyl)ethan-1-one

IUPAC Traditional name

2-bromo-1-(3-methoxyphenyl)ethanone

Synonyms

2-Bromo-1-(3-methoxyphenyl)ethanone2-Bromo-3'-methoxyacetophenone2-Bromo-1-(3-methoxyphenyl)ethan-1-one3-Methoxyphenacyl bromide3-(Bromoacetyl)anisole3′-甲氧基苯乙酰溴3′-Methoxyphenacyl bromide2-Bromo-3′-methoxyacetophenone2-溴-3′-甲氧基苯乙酮2-溴-3'-甲氧基苯乙酮alpha-Bromo-3-methoxyacetophenone2-Bromo-3'-methoxyacetophenone2-Bromo-1-(3-methoxyphenyl)ethanoneNSC 4058333'-Methoxyphenacyl Bromide2-Bromo-3'-methoxyacetophenone3-Methoxyphenacyl Bromide

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number

PubChem CID