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Molecule
P-Coumaric Acid
CAS: 7400-08-0 · C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7400-08-0
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
7400-08-0
SMILES
O=C(O)C=Cc1ccc(O)cc1
InChI Key
NGSWKAQJJWESNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
Names and Synonyms
- P-Coumaric Acid Synonym
- 2-Propenoic acid, 3-(4-hydroxyphenyl)- Synonym
- Cinnamic acid, p-hydroxy- Synonym
- 3-(4-Hydroxyphenyl)-2-propenoic acid Synonym
- p-Coumaric acid Synonym
- p-Hydroxycinnamic acid Synonym
- p-Hydroxyphenylacrylic acid Synonym
- 4-Hydroxycinnamic acid Synonym
- p-Cumaric acid Synonym
- β-[4-Hydroxyphenyl]acrylic acid Synonym
- 4-Coumaric acid Synonym
- 4′-Hydroxycinnamic acid Synonym
- NSC 59260 Synonym
- NSC 674321 Synonym
- 3-(4-Hydroxyphenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NGSWKAQJJWESNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211.5 °C | CAS Common Chemistry |
| Name | p-Coumaric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.49 | RDKit |
| Molar Refractivity | 44.776600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
