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Diphenylacetic Acid
CAS: 117-34-0 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-34-0
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
Diphenylacetic Acid
Benzeneacetic acid, α-phenyl-
Acetic acid, diphenyl-
α-Phenylbenzeneacetic acid
Diphenylacetic acid
α,α-Diphenylacetic acid
2,2-Diphenylacetic acid
Diphenylethanoic acid
NSC 120417
NSC 8742
Identifiers:
SMILES:
O=C(O)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
Key Properties
Boiling Point
114 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
147 °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 | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PYHXGXCGESYPCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Diphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.903100000000001 | RDKit |
| Molar Refractivity | 62.362800000000036 | RDKit |
