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Molecule
2,2-Diphenylpropionic Acid
CAS: 5558-66-7 · C15H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5558-66-7
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
5558-66-7
SMILES
CC(C(=O)O)(c1ccccc1)c1ccccc1
InChI Key
ODELFXJUOVNEFZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)
Names and Synonyms
- 2,2-Diphenylpropionic Acid Systematic Name
- Benzeneacetic acid, α-methyl-α-phenyl- Synonym
- Propionic acid, 2,2-diphenyl- Synonym
- α-Methyl-α-phenylbenzeneacetic acid Synonym
- α,α-Diphenylpropionic acid Synonym
- 2,2-Diphenylpropanoic acid Synonym
- 2,2-Diphenylpropionic acid Synonym
- NSC 82164 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/c1-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ODELFXJUOVNEFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | 2,2-Diphenylpropionic 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 | 3.0772000000000013 | RDKit |
| 3.0772 | RDKit | |
| Molar Refractivity | 66.97380000000004 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
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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.
