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Molecule
Diphenylpropionic Acid
CAS: 606-83-7 · C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 606-83-7
- Molecular Formula
- C15H14O2
- Molecular Mass
- 226.27 g/mol
Identifiers
CAS Registry Number
606-83-7
SMILES
O=C(O)CC(c1ccccc1)c1ccccc1
InChI Key
BZQGAPWJKAYCHR-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)
Names and Synonyms
- Diphenylpropionic Acid Common Name
- Benzenepropanoic acid, β-phenyl- Synonym
- Propionic acid, 3,3-diphenyl- Synonym
- β-Phenylbenzenepropanoic acid Synonym
- Diphenylpropionic acid Synonym
- 3,3-Diphenylpropanoic acid Synonym
- 3,3-Diphenylpropionic acid Synonym
- NSC 631492 Synonym
- NSC 6797 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)CC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=BZQGAPWJKAYCHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Diphenylpropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.2932000000000023 | RDKit |
| 3.2932 | RDKit | |
| Molar Refractivity | 66.97980000000004 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.
