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p-Coumaric acid

CAT: 0572-TRC-C755365-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C755365-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7400-08-0
Synonyms
4-trans-4-Hydroxycinnamic acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)C=Cc1ccc(O)cc1
Molecular Formula
C9 H8 O3
Molecular Weight
164.16
InChI
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
Additionnal Information
IUPAC name: 3-(4-hydroxyphenyl)prop-2-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

P-Coumaric Acid

4-coumaric acid is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.

CAS Number7400-08-0
PubChem CID637542
IUPAC Name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular FormulaC9H8O3
Molecular Weight164.16
XLogP1.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity178
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)O
InChI
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
InChIKey
NGSWKAQJJWESNS-ZZXKWVIFSA-N
Chemical Structure
2D Structure
2D structure of P-Coumaric Acid
CAS: 7400-08-0
CID: 637542
Formula: C9H8O3
MW: 164.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.16
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass164.047344113
Monoisotopic Mass164.047344113
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity178
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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