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3-(3-Hydroxyphenyl)propionic Acid

CAT: 0572-TRC-H940090-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H940090-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
621-54-5
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)CCc1cccc(O)c1
Molecular Formula
C9 H10 O3
Molecular Weight
166.17
InChI
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
Additionnal Information
IUPAC name: 3-(3-hydroxyphenyl)propanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-(3'-Hydroxyphenyl)propionic acid

3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.

CAS Number621-54-5
PubChem CID91
IUPAC Name3-(3-hydroxyphenyl)propanoic acid
Molecular FormulaC9H10O3
Molecular Weight166.17
XLogP1.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity156
SMILES
C1=CC(=CC(=C1)O)CCC(=O)O
InChI
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)
InChIKey
QVWAEZJXDYOKEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3'-Hydroxyphenyl)propionic acid
CAS: 621-54-5
CID: 91
Formula: C9H10O3
MW: 166.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.17
XLogP31.4
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
Complexity156
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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