CAS 3226-34-4|1-(3-chloro-2-hydroxyphenyl)ethanone|1-(3-Chloro-2-hydroxyphenyl)ethan-1-one|1-(3-chloro-2-hydroxyphenyl)ethan-1-one|3'-Chloro-2'-hydroxyacetophenone|1-(3-chloro-2-hydroxyphenyl)ethan-...

General Information

Structure

Molecular Formula

C₈H₇ClO₂

Molecular Mass

170.59298

Exact Mass

170.01345714

Charge

InChI

InChI=1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3

InChIKey

GBWVDQBTXFIIJF-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cccc(c1O)Cl

Isomeric Smiles

O=C(c1cccc(c1O)Cl)C

Calculated Properties

JChem

Acid pKa

7.651317

H Acceptors

H Donor

LogD (pH = 5.5)

2.4783442

LogD (pH = 7.4)

2.2901278

Log P

2.4813726

Molar Refractivity

43.2465

Polarizability

16.586756

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1-(3-chloro-2-hydroxyphenyl)ethanone

Synonyms

1-(3-Chloro-2-hydroxyphenyl)ethan-1-one3'-Chloro-2'-hydroxyacetophenone1-(3-chloro-2-hydroxyphenyl)ethan-1-one2'-Hydroxy-3-chloroacetophenone3'-Chloro-2'-hydroxyacetophenone1-(3-Chloro-2-hydroxyphenyl)ethanone1-(3-Chloro-2-hydroxyphenyl)ethanone1-(3-Chloro-2-hydroxy-phenyl)-ethanone

IUPAC name

1-(3-chloro-2-hydroxyphenyl)ethan-1-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID