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Molecule
[1,1′-Biphenyl]-2-Carboxylic Acid, 4′-Methyl-, Methyl Ester
CAS: 114772-34-8 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114772-34-8
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
114772-34-8
SMILES
COC(=O)c1ccccc1-c1ccc(C)cc1
InChI Key
IHNIAWHITVGYJJ-UHFFFAOYSA-N
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
Names and Synonyms
- [1,1′-Biphenyl]-2-Carboxylic Acid, 4′-Methyl-, Methyl Ester Synonym
- [1,1′-Biphenyl]-2-carboxylic acid, 4′-methyl-, methyl ester Synonym
- Methyl 4′-methylbiphenyl-2-carboxylate Synonym
- Methyl 2-(4-methylphenyl)benzoate Synonym
- Methyl 2-(p-tolyl)benzoate Synonym
- Methyl 4-methyl-2′-biphenylcarboxylate Synonym
- Methyl 4′-methyl[1,1′-biphenyl]-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.27499999999998 g/mol | RDKit | |
| 226.275 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 |
| 3.4486 | RDKit | |
| Molar Refractivity | 67.95450000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 226.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
