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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
Names and Synonyms:
P-Coumaric Acid
2-Propenoic acid, 3-(4-hydroxyphenyl)-
Cinnamic acid, p-hydroxy-
3-(4-Hydroxyphenyl)-2-propenoic acid
p-Coumaric acid
p-Hydroxycinnamic acid
p-Hydroxyphenylacrylic acid
4-Hydroxycinnamic acid
p-Cumaric acid
β-[4-Hydroxyphenyl]acrylic acid
4-Coumaric acid
4′-Hydroxycinnamic acid
NSC 59260
NSC 674321
3-(4-Hydroxyphenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc(O)cc1
InChI:
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
Key Properties
Melting Point
211.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.047344116 g/mol | RDKit | |
| 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 | RDKit |
