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(+-) -3-Phenyllactic acid

CAT: 0926-FP10242-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAS Number
828-01-3
Synonyms
(±) -2-Hydroxy-3-phenylpropionic acid, DL-alpha-Hydroxyhydrocinnamic acid, DL-beta-Phenyllactic acid
MDL Number
MFCD00065928
Smiles
OC (Cc1ccccc1) C (=O) O
Molecular Formula
C9H10O3
Molecular Weight
166.17 g/mol
Controlled
No

Chemical Information

(+-)-3-Phenyllactic acid

3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.

CAS Number828-01-3
PubChem CID3848
IUPAC Name2-hydroxy-3-phenylpropanoic acid
Molecular FormulaC9H10O3
Molecular Weight166.17
XLogP1.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity150
SMILES
C1=CC=C(C=C1)CC(C(=O)O)O
InChI
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChIKey
VOXXWSYKYCBWHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-3-Phenyllactic acid
CAS: 828-01-3
CID: 3848
Formula: C9H10O3
MW: 166.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.17
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass166.062994177
Monoisotopic Mass166.062994177
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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