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Molecule
[1,1′-Biphenyl]-3-Carboxylic Acid
CAS: 716-76-7 · C13H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 716-76-7
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
716-76-7
SMILES
O=C(O)c1cccc(-c2ccccc2)c1
InChI Key
XNLWJFYYOIRPIO-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)
Names and Synonyms
- [1,1′-Biphenyl]-3-Carboxylic Acid Systematic Name
- [1,1′-Biphenyl]-3-carboxylic acid Synonym
- 3-Biphenylcarboxylic acid Synonym
- Benzoic acid, m-phenyl- Synonym
- 3-Phenylbenzoic acid Synonym
- m-Phenylbenzoic acid Synonym
- NSC 178898 Synonym
- NSC 408030 Synonym
- 1-Carboxy-3-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XNLWJFYYOIRPIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.051800000000001 | RDKit |
| 3.0518 | RDKit | |
| Molar Refractivity | 58.83730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.06807956 g/mol | RDKit |
| Boiling Point | 107 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
