CAS 876-02-8|1-(4-hydroxy-3-methylphenyl)ethan-1-one|4'-Hydroxy-3'-methylacetophenone|1-(4-hydroxy-3-methylphenyl)ethanone|4'-羟基-3-甲基苯乙酮|4'-Hydroxy-3'-methylacetophenone|1-(4-hydroxy-3-methyl...

General Information

Structure

Molecular Formula

C₉H₁₀O₂

Molecular Mass

150.1745

Exact Mass

150.06807956

Charge

InChI

InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3

InChIKey

LXBHHIZIQVZGFN-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1ccc(c(c1)C)O

Isomeric Smiles

C(=O)(c1cc(c(cc1)O)C)C

Calculated Properties

JChem

LogD (pH = 7.4)

1.67

LogD (pH = 5.5)

1.74

Log P

1.74

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.15

Polar Surface Area

37.30

Polarizability

16.07

Molar Refractivity

43.48

LOG S

-1.63

Data Source

Names and Identifiers

IUPAC name

1-(4-hydroxy-3-methylphenyl)ethan-1-one

Synonyms

4'-Hydroxy-3'-methylacetophenone4'-羟基-3-甲基苯乙酮4'-Hydroxy-3'-methylacetophenone4′-Hydroxy-3′-methylacetophenone1-(4-hydroxy-3-methylphenyl)ethan-1-one4′-羟基-3′-甲基苯乙酮4-hydroxy-3-methylacetophenone3'-methyl-4'-hydroxyacetophenone4-acetyl-2-methylphenol1-(4-hydroxy-3-methylphenyl)ethan-1-one1-(3-methyl-4-hydroxyphenyl)ethanone4'-hydroxy-3'-methylacetophenone1-(4-hydroxy-3-methyl-phenyl)ethanone2-methyl-4-acetylphenol

IUPAC Traditional name

1-(4-hydroxy-3-methylphenyl)ethanone

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number