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[1,1′-Biphenyl]-2-Carboxylic Acid, 4′-Methyl-, Methyl Ester
CAS: 114772-34-8 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114772-34-8
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-2-Carboxylic Acid, 4′-Methyl-, Methyl Ester
[1,1′-Biphenyl]-2-carboxylic acid, 4′-methyl-, methyl ester
Methyl 4′-methylbiphenyl-2-carboxylate
Methyl 2-(4-methylphenyl)benzoate
Methyl 2-(p-tolyl)benzoate
Methyl 4-methyl-2′-biphenylcarboxylate
Methyl 4′-methyl[1,1′-biphenyl]-2-carboxylate
Identifiers:
SMILES:
COC(=O)c1ccccc1-c1ccc(C)cc1
InChI:
InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3
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 | 226.27 g/mol | CAS Common Chemistry |
| 226.27499999999998 g/mol | RDKit | |
| 226.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHNIAWHITVGYJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-2-carboxylic acid, 4′-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.448620000000002 | RDKit |
| Molar Refractivity | 67.95450000000004 | RDKit |
