4-Methyl-D-mandelic acid

CAT: 0127-OR914401-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR914401-01Size:250 mg

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CAS Number

31284-89-6

MDL Number

MFCD00798433

Purity

98%

Smiles

Cc1ccc(cc1)[C@@H](O)C(=O)O

Chemical Information

(R)-4-Methylmandelic acid

CAS Number	31284-89-6
PubChem CID	12458823
IUPAC Name	(2R)-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@H](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)/t8-/m1/s1

InChIKey

SFGURAWGCAPHON-MRVPVSSYSA-N

Chemical Structure

2D Structure

CAS: 31284-89-6

CID: 12458823

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	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR18332-01	D- (-) -Mandelic acid
BUP19814	D- (-) -Mandelic acid
PC13657	4- (Trifluoromethoxy) mandelic acid
PC7687-01	4- (Trifluoromethyl) mandelic acid
OR1013716-01	Mandelic acid
BUP19066	Mandelic acid
OR5460-01	L- (+) -Mandelic acid
OR1027975-01	DL-Mandelic acid
BICL2374-01	4-O-Methyl-D-glucuronic acid
BIA7001-01	(S) - (+) -o-Acetyl-L-mandelic acid

Catalog	Name
abx188017	(D)-(-)-Mandelic Acid
M01590-01	D-Mandelic acid
GK0142-250g	D- (-) -Mandelic acid
146755	D (-) Mandelic Acid 98.0% [ (R (-) Mandelic Acid]
HY-145577A-01	Lafadofensine (D- (-) -Mandelic acid)
MBS5806751	Lafadofensine (D-(-)-Mandelic acid)
HY-Y0585R-01	D- (-) -Mandelic acid (Standard)
445450-01	D- (-) -Mandelic acid benzyl ester
FT63987-01	4- (Trifluoromethyl) mandelic acid
461176-01	(-) -O-Acetyl-D-mandelic acid