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2,2-Diphenylpropionic Acid
CAS: 5558-66-7 | C15H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5558-66-7
Molecular Formula:
C15H14O2
Molecular Mass:
226.27 g/mol
Names and Synonyms:
2,2-Diphenylpropionic Acid
Benzeneacetic acid, α-methyl-α-phenyl-
Propionic acid, 2,2-diphenyl-
α-Methyl-α-phenylbenzeneacetic acid
α,α-Diphenylpropionic acid
2,2-Diphenylpropanoic acid
2,2-Diphenylpropionic acid
NSC 82164
Identifiers:
SMILES:
CC(C(=O)O)(c1ccccc1)c1ccccc1
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)
Key Properties
Melting Point
176 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 226.27 g/mol | CAS Common Chemistry |
| 226.275 g/mol | RDKit | |
| 226.099379688 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 |
| Molar Refractivity | 66.97380000000004 | RDKit |
