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Molecule
Diphenic Acid
CAS: 482-05-3 · C14H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 482-05-3
- Molecular Formula
- C14H10O4
- Molecular Mass
- 242.23 g/mol
Identifiers
CAS Registry Number
482-05-3
SMILES
O=C(O)c1ccccc1-c1ccccc1C(=O)O
InChI Key
GWZCCUDJHOGOSO-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)
Names and Synonyms
- Diphenic Acid Synonym
- [1,1′-Biphenyl]-2,2′-dicarboxylic acid Synonym
- Diphenic acid Synonym
- o,o′-Bibenzoic acid Synonym
- 2,2′-Biphenyldicarboxylic acid Synonym
- 2,2′-Bibenzoic acid Synonym
- o,o′-Diphenic acid Synonym
- 2,2′-Dicarboxybiphenyl Synonym
- 2,2′-Diphenic acid Synonym
- Diphenyl-2,2′-dicarboxylic acid Synonym
- 2′-Carboxybiphenyl-2-carboxylic acid Synonym
- NSC 1966 Synonym
- 2-(2-Carboxyphenyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.23 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C=2C=CC=CC2C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GWZCCUDJHOGOSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233.5 °C | CAS Common Chemistry |
| Name | Diphenic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.750000000000001 | RDKit |
| 2.75 | RDKit | |
| Molar Refractivity | 65.79660000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 242.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4.
