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[1,1′-Biphenyl]-4-Carboxylic Acid, Methyl Ester
CAS: 720-75-2 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
720-75-2
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4-Carboxylic Acid, Methyl Ester
[1,1′-Biphenyl]-4-carboxylic acid, methyl ester
4-Biphenylcarboxylic acid, methyl ester
Methyl 4-biphenylcarboxylate
Methyl p-phenylbenzoate
Methyl 4-phenylbenzoate
4-Carbomethoxybiphenyl
4-Methoxycarbonylbiphenyl
NSC 16285
NSC 234749
Methyl 1,1′-biphenyl-4-carboxylate
4-(Methoxycarbonyl)-1,1′-biphenyl
Identifiers:
SMILES:
COC(=O)c1ccc(-c2ccccc2)cc1
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
Key Properties
Boiling Point
110-130 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
118 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 110-130 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 63.21750000000004 | RDKit |
