CAS 6940-50-7|4-Bromomandelic acid|p-bromomandelic acid|4-Bromomandelic acid, tech|2-(4-bromophenyl)-2-hydroxyacetic acid|4-Bromo-alpha-hydroxyphenylacetic acid|p-BROMOMANDELIC ACID|4-溴-α-羟基苯乙...

General Information

Structure

Molecular Formula

C₈H₇BrO₃

Molecular Mass

231.04338

Exact Mass

229.95785608

Charge

InChI

InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)

InChIKey

BHZBRPQOYFDTAB-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

c1c(ccc(c1)C(C(=O)O)O)Br

Calculated Properties

JChem

Acid pKa

2.60373

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1413743

LogD (pH = 7.4)

-1.8420048

Log P

1.6645882

Molar Refractivity

46.3266

Polarizability

18.131357

Polar Surface Area

57.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Bromomandelic acid4-Bromomandelic acid, tech4-Bromo-alpha-hydroxyphenylacetic acidp-BROMOMANDELIC ACID4-溴-α-羟基苯乙酸4-Bromo-α-hydroxyphenylacetic acid4-溴-DL-扁桃酸4-Bromo-DL-mandelic acid2-(4-bromophenyl)-2-hydroxyacetic acid4-溴扁桃酸4-Bromomandelic acid

IUPAC Traditional name

p-bromomandelic acid

IUPAC name

2-(4-bromophenyl)-2-hydroxyacetic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00004232

CAS Number

6940-50-7

PubChem SID

24850492160978388