CAS 21210-43-5|CAS 20698-91-3|CAS 4358-87-6|CAS 771-90-4|Methyl DL-mandelate|methyl 2-hydroxy-2-phenylacetate|methyl 2-hydroxy-2-phenylacetate|DL-MANDELIC ACID METHYL ESTER|S-(+)-MANDELIC ACID METHY...

General Information

Structure

Molecular Formula

C₉H₁₀O₃

Molecular Mass

166.1739

Exact Mass

166.06299418

Charge

InChI

InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

InChIKey

ITATYELQCJRCCK-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C(c1ccccc1)O

Isomeric Smiles

COC(=O)C(O)c1ccccc1

Calculated Properties

JChem

Acid pKa

11.99351

H Acceptors

H Donor

LogD (pH = 5.5)

1.0417296

LogD (pH = 7.4)

1.0417186

Log P

1.0417297

Molar Refractivity

43.4729

Polarizability

17.2403

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

Methyl DL-mandelateDL-MANDELIC ACID METHYL ESTERS-(+)-MANDELIC ACID METHYL ESTERR-(-)-MANDELIC ACID METHYL ESTERMETHYL MANDELATEmethyl 2-hydroxy-2-phenylacetateMethyl DL-mandelateDL-扁桃酸甲酯(+/-)-Mandelic acid methyl ester(±)-Methyl mandelate(±)-扁桃酸甲酯(+/-)-alpha-Hydroxyphenylacetic acid methyl ester

IUPAC name

methyl 2-hydroxy-2-phenylacetate

IUPAC Traditional name

methyl 2-hydroxy-2-phenylacetate

Names and Identifiers

Registration numbers

CAS Number

21210-43-54358-87-620698-91-3771-90-4

EC Number

224-434-7

Beilstein Number

2047558