CAS 455-91-4|1-(3-fluoro-4-methoxyphenyl)ethan-1-one|1-(3-Fluoro-4-methoxyphenyl)-1-ethanone|1-(3-fluoro-4-methoxyphenyl)ethanone|1-(3-fluoro-4-methoxyphenyl)ethanone|3′-Fluoro-4′-methoxyacetophen...

General Information

Structure

Molecular Formula

C₉H₉FO₂

Molecular Mass

168.1649632

Exact Mass

168.05865775

Charge

InChI

InChI=1S/C9H9FO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3

InChIKey

LQASUDVYVOFKNK-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1F)C(=O)C

Isomeric Smiles

c1(cc(c(cc1)OC)F)C(=O)C

Calculated Properties

JChem

Acid pKa

16.059675

H Acceptors

H Donor

LogD (pH = 5.5)

1.515924

LogD (pH = 7.4)

1.515924

Log P

1.515924

Molar Refractivity

43.1404

Polarizability

16.279453

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-(3-Fluoro-4-methoxyphenyl)-1-ethanone1-(3-fluoro-4-methoxyphenyl)ethanone3′-氟-4′-甲氧基苯乙酮3'-Fluoro-4'-methoxyacetophenone 98%3′-Fluoro-4′-methoxyacetophenone3-FLUORO-4-METHOXYACETOPHENONE3'-Fluoro-4'-methoxyacetophenone3'-Fluoro-4'-methoxyacetophenone3'-氟-4'-甲氧基苯乙酮1-(3-fluoro-4-methoxyphenyl)ethan-1-one

IUPAC Traditional name

1-(3-fluoro-4-methoxyphenyl)ethanone

IUPAC name

1-(3-fluoro-4-methoxyphenyl)ethan-1-one

Names and Identifiers

Registration numbers

CAS Number

455-91-4

Beilstein Number

2084062

EC Number

207-253-8