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Molecule
Triphenylacetic Acid
CAS: 595-91-5 · C20H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 595-91-5
- Molecular Formula
- C20H16O2
- Molecular Mass
- 288.35 g/mol
Identifiers
CAS Registry Number
595-91-5
SMILES
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
DCYGAPKNVCQNOE-UHFFFAOYSA-N
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)
Names and Synonyms
- Triphenylacetic Acid Synonym
- Benzeneacetic acid, α,α-diphenyl- Synonym
- Acetic acid, triphenyl- Synonym
- α,α-Diphenylbenzeneacetic acid Synonym
- Triphenylacetic acid Synonym
- Triphenylmethanecarboxylic acid Synonym
- NSC 61 Synonym
- 2,2,2-Triphenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.35 g/mol | CAS Common Chemistry |
| 288.346 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 |
| 4.1056 | RDKit | |
| Molar Refractivity | 86.84380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 288.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 288.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H16O2.
