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Triphenylacetic Acid
CAS: 595-91-5 | C20H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
595-91-5
Molecular Formula:
C20H16O2
Molecular Mass:
288.35 g/mol
Names and Synonyms:
Triphenylacetic Acid
Benzeneacetic acid, α,α-diphenyl-
Acetic acid, triphenyl-
α,α-Diphenylbenzeneacetic acid
Triphenylacetic acid
Triphenylmethanecarboxylic acid
NSC 61
2,2,2-Triphenylacetic acid
Identifiers:
SMILES:
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)
Key Properties
Melting Point
265 °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 | 288.35 g/mol | CAS Common Chemistry |
| 288.346 g/mol | RDKit | |
| 288.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=DCYGAPKNVCQNOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | Triphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.105600000000003 | RDKit |
| Molar Refractivity | 86.84380000000004 | RDKit |
