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3-Hydroxymandelic Acid

CAT: 0127-OR1026342-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1026342-02Size:250 mg
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CAS Number
17119-15-2
Synonyms
2-hydroxy-2- (3-hydroxyphenyl) acetic acid
Purity
98%
Smiles
C1=CC(=CC(=C1)O)C(C(=O)O)O

Chemical Information

3-Hydroxymandelic acid

3-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid.

CAS Number17119-15-2
PubChem CID86957
IUPAC Name2-hydroxy-2-(3-hydroxyphenyl)acetic acid
Molecular FormulaC8H8O4
Molecular Weight168.15
XLogP-0.1
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity168
SMILES
C1=CC(=CC(=C1)O)C(C(=O)O)O
InChI
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
InChIKey
OLSDAJRAVOVKLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxymandelic acid
CAS: 17119-15-2
CID: 86957
Formula: C8H8O4
MW: 168.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.15
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass168.04225873
Monoisotopic Mass168.04225873
Topological Polar Surface Area77.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity168
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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