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3-Hydroxyphenylaceticacid

CAT: 1489-H2220-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:1489-H2220-01Size:5 g
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CAS Number
621-37-4
Purity
0.98

Chemical Information

3'-Hydroxyphenylacetic acid

3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It is functionally related to an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.

CAS Number621-37-4
PubChem CID12122
IUPAC Name2-(3-hydroxyphenyl)acetic acid
Molecular FormulaC8H8O3
Molecular Weight152.15
XLogP0.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity144
SMILES
C1=CC(=CC(=C1)O)CC(=O)O
InChI
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey
FVMDYYGIDFPZAX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3'-Hydroxyphenylacetic acid
CAS: 621-37-4
CID: 12122
Formula: C8H8O3
MW: 152.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.15
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass152.047344113
Monoisotopic Mass152.047344113
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity144
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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