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Molecule
Α-Methyl[1,1′-Biphenyl]-4-Acetic Acid
CAS: 6341-72-6 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6341-72-6
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
6341-72-6
SMILES
CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChI Key
JALUUBQFLPUJMY-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
Names and Synonyms
- Α-Methyl[1,1′-Biphenyl]-4-Acetic Acid Systematic Name
- [1,1′-Biphenyl]-4-acetic acid, α-methyl- Synonym
- 4-Biphenylacetic acid, α-methyl- Synonym
- Hydratropic acid, p-phenyl- Synonym
- α-Methyl[1,1′-biphenyl]-4-acetic acid Synonym
- 2-(4-Biphenylyl)propionic acid Synonym
- 2-(4-Biphenyl)propionic acid Synonym
- (±)-2-(4-Biphenyl)propionic acid Synonym
- Biprofen Synonym
- NSC 16300 Synonym
- 2-(4-Phenylphenyl)propionic acid Synonym
- 16300Y1 Synonym
- 2-((1,1′-Biphenyl]-4-yl)propanoic acid Synonym
- 2-(4-Biphenylyl)propanoic acid Synonym
- 2-(4-Phenylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC(=CC1)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JALUUBQFLPUJMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | α-Methyl[1,1′-biphenyl]-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.5417000000000014 | RDKit |
| 3.5417 | RDKit | |
| Molar Refractivity | 67.92880000000004 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.
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MW = 226.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O2.
