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[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
Names and Synonyms:
[1,1′-Biphenyl]-3-Carboxylic Acid
[1,1′-Biphenyl]-3-carboxylic acid
3-Biphenylcarboxylic acid
Benzoic acid, m-phenyl-
3-Phenylbenzoic acid
m-Phenylbenzoic acid
NSC 178898
NSC 408030
1-Carboxy-3-phenylbenzene
Identifiers:
SMILES:
O=C(O)c1cccc(-c2ccccc2)c1
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)
Key Properties
Boiling Point
107 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
183 °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 | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| 198.06807956 g/mol | RDKit | |
| Boiling Point | 107 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 58.83730000000003 | RDKit |
