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Molecule
Cinnamic Acid
CAS: 621-82-9 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-82-9
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
621-82-9
SMILES
O=C(O)C=Cc1ccccc1
InChI Key
WBYWAXJHAXSJNI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
Names and Synonyms
- Cinnamic Acid Synonym
- 2-Propenoic acid, 3-phenyl- Synonym
- Cinnamic acid Synonym
- 3-Phenyl-2-propenoic acid Synonym
- Phenylacrylic acid Synonym
- 3-Phenylacrylic acid Synonym
- β-Phenylacrylic acid Synonym
- NSC 623441 Synonym
- NSC 9189 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.161 g/mol | RDKit | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WBYWAXJHAXSJNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | Cinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.7844 | RDKit |
| Molar Refractivity | 43.11180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
