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Molecule
[1,1′-Biphenyl]-4-Carboxylic Acid, Methyl Ester
CAS: 720-75-2 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 720-75-2
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
720-75-2
SMILES
COC(=O)c1ccc(-c2ccccc2)cc1
InChI Key
GATUGNVDXMYTJX-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
Names and Synonyms
- [1,1′-Biphenyl]-4-Carboxylic Acid, Methyl Ester Synonym
- [1,1′-Biphenyl]-4-carboxylic acid, methyl ester Synonym
- 4-Biphenylcarboxylic acid, methyl ester Synonym
- Methyl 4-biphenylcarboxylate Synonym
- Methyl p-phenylbenzoate Synonym
- Methyl 4-phenylbenzoate Synonym
- 4-Carbomethoxybiphenyl Synonym
- 4-Methoxycarbonylbiphenyl Synonym
- NSC 16285 Synonym
- NSC 234749 Synonym
- Methyl 1,1′-biphenyl-4-carboxylate Synonym
- 4-(Methoxycarbonyl)-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.248 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GATUGNVDXMYTJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-carboxylic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.140200000000001 | RDKit |
| 3.1402 | RDKit | |
| Molar Refractivity | 63.21750000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
| Boiling Point | 110-130 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
