4-Methylmandelic acid

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CAS Number

18584-20-8

Synonyms

Hydroxy (4-methylphenyl) acetic acid, 4-[Carboxy (hydroxy) methyl]toluene

MDL Number

MFCD00961860

Purity

=95%

Smiles

Cc1ccc(cc1)C(O)C(=O)O

Chemical Information

4-Methylmandelic acid

CAS Number	18584-20-8
PubChem CID	98421
IUPAC Name	2-hydroxy-2-(4-methylphenyl)acetic acid
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	1
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	159

SMILES

CC1=CC=C(C=C1)C(C(=O)O)O

InChI

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

InChIKey

SFGURAWGCAPHON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18584-20-8

CID: 98421

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
OR0757	4,4,4-Trichlorobutyric acid
PC7292-01	4,4,4-Trifluorobutanoic acid
OR1048070-01	4,4',4''-Phosphanetriyltribenzoic acid
OR91009-01	4,4',4''-Phosphoryltribenzoic acid
OR1030844-01	4,4’-Disulfanediyldibutanoic Acid
OR1078760-01	4,4'-Isopropylidenediphenoxyacetic Acid
PC101515	4,4-Difluoropentanoic acid
OR1011313-01	4,4'-Dithiobisbenzoic Acid

Catalog	Name
sc-352533	4-Methylmandelic acid
sc-506570	(R) -4-Methylmandelic acid
sc-322592A	3-Methylmandelic acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
sc-277680	4,4,4-Trichlorobutyric acid
sc-262191	4,4,4-Trifluorobutyric acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid