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3-Hydroxy-2-phenylpropanoic acid

CAT: 0127-OR4935-01Size: 25 gDry Ice: NoHazardous: No
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CAS Number
552-63-6
Synonyms
3-Hydroxy-2-phenylpropionic acid, 2-Phenylhydracrylic acid, Tropic acid
MDL Number
MFCD00004255
Purity
98%
Smiles
OCC(C(=O)O)c1ccccc1

Chemical Information

Tropic acid

Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It is functionally related to a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.

CAS Number552-63-6
PubChem CID10726
IUPAC Name3-hydroxy-2-phenylpropanoic acid
Molecular FormulaC9H10O3
Molecular Weight166.17
XLogP0.8
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)C(CO)C(=O)O
InChI
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChIKey
JACRWUWPXAESPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tropic acid
CAS: 552-63-6
CID: 10726
Formula: C9H10O3
MW: 166.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.17
XLogP30.8
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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