CAS 492-86-4|2-(4-chlorophenyl)-2-hydroxyacetic acid|4-Chloromandelic acid|(4-chlorophenyl)(hydroxy)acetic acid|(4-Chlorophenyl)(hydroxy)acetic acid|p-CHLOROMANDELIC ACID|4-氯-α-羟基苯乙酸|4-Chloro-...

General Information

Structure

Molecular Formula

C₈H₇ClO₃

Molecular Mass

186.59238

Exact Mass

186.00837176

Charge

InChI

InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)

InChIKey

BWSFWXSSALIZAU-UHFFFAOYSA-N

Canonic Smiles

OC(c1ccc(cc1)Cl)C(=O)O

Isomeric Smiles

OC(c1ccc(cc1)Cl)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1539183

H Acceptors

H Donor

LogD (pH = 5.5)

-0.82057804

LogD (pH = 7.4)

-1.9533223

Log P

1.4998803

Molar Refractivity

43.5086

Polarizability

17.094133

Polar Surface Area

57.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-(4-chlorophenyl)-2-hydroxyacetic acid

Synonyms

4-Chloromandelic acid(4-Chlorophenyl)(hydroxy)acetic acidp-CHLOROMANDELIC ACID4-氯-α-羟基苯乙酸4-Chloro-α-hydroxyphenylacetic acid4-Chloro-DL-mandelic acid4-氯-DL-扁桃酸2-(4-Chlorophenyl)-2-hydroxyacetic acid4-Chloro-alpha-hydroxyphenylacetic acid4-Chloromandelic acid4-氯扁桃酸

IUPAC Traditional name

(4-chlorophenyl)(hydroxy)acetic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

EC Number