Back to Search
4-(2-Carboxyethenyl)Benzoic Acid
CAS: 19675-63-9 | C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19675-63-9
Molecular Formula:
C10H8O4
Molecular Mass:
192.17 g/mol
Names and Synonyms:
4-(2-Carboxyethenyl)Benzoic Acid
Benzoic acid, 4-(2-carboxyethenyl)-
Cinnamic acid, p-carboxy-
4-(2-Carboxyethenyl)benzoic acid
4-Carboxycinnamic acid
p-Carboxycinnamic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)
Key Properties
Melting Point
250-260 °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 | 192.17 g/mol | CAS Common Chemistry |
| 192.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HAEJSGLKJYIYTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-260 °C | CAS Common Chemistry |
| Name | 4-(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 |
| Molar Refractivity | 50.071100000000015 | RDKit |
