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4′-Methyl[1,1′-Biphenyl]-2-Carboxylic Acid
CAS: 7148-03-0 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7148-03-0
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
4′-Methyl[1,1′-Biphenyl]-2-Carboxylic Acid
[1,1′-Biphenyl]-2-carboxylic acid, 4′-methyl-
2-Biphenylcarboxylic acid, 4′-methyl-
4′-Methyl[1,1′-biphenyl]-2-carboxylic acid
2-(4-Methylphenyl)benzoic acid
4′-Methyl-2-biphenylcarboxylic acid
2-(p-Tolyl)benzoic acid
4′-Methyl-2-biphenylylcarboxylic acid
NSC 26069
4-Methyl-2′-biphenylcarboxylic acid
2-Carboxy-4′-methylbiphenyl
Identifiers:
SMILES:
Cc1ccc(-c2ccccc2C(=O)O)cc1
InChI:
InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16)
Key Properties
Melting Point
169-170 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-9H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZSTUEICKYWFYIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4′-Methyl[1,1′-biphenyl]-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.3602200000000018 | RDKit |
| Molar Refractivity | 63.57430000000002 | RDKit |
