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Molecule
2-(2-Carboxyethenyl)Benzoic Acid
CAS: 612-40-8 · C10H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-40-8
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
612-40-8
SMILES
O=C(O)C=Cc1ccccc1C(=O)O
InChI Key
SCWPNMHQRGNQHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)
Names and Synonyms
- 2-(2-Carboxyethenyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(2-carboxyethenyl)- Synonym
- Cinnamic acid, o-carboxy- Synonym
- 2-(2-Carboxyethenyl)benzoic acid Synonym
- 2-Carboxycinnamic acid Synonym
- NSC 16636 Synonym
- o-Carboxycinnamic acid Synonym
- 2-(2-Carboxyvinyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SCWPNMHQRGNQHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 2-(2-Carboxyethenyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.4826000000000001 | RDKit |
| 1.4826 | RDKit | |
| Molar Refractivity | 50.07110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.042258736 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 |
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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 = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
