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Molecule
Benzilic Acid
CAS: 76-93-7 · C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-93-7
- Molecular Formula
- C14H12O3
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
76-93-7
SMILES
O=C(O)C(O)(c1ccccc1)c1ccccc1
InChI Key
UKXSKSHDVLQNKG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
Names and Synonyms
- Benzilic Acid Common Name
- Benzeneacetic acid, α-hydroxy-α-phenyl- Synonym
- Benzilic acid Synonym
- α-Hydroxy-α-phenylbenzeneacetic acid Synonym
- Diphenylglycolic acid Synonym
- Diphenylhydroxyacetic acid Synonym
- α-Hydroxy-2,2-diphenylacetic acid Synonym
- α,α-Diphenyl-α-hydroxyacetic acid Synonym
- Hydroxydiphenylacetic acid Synonym
- α,α-Diphenylglycolic acid Synonym
- 2-Hydroxy-2,2-diphenylacetic acid Synonym
- 2,2-Diphenyl-2-hydroxyacetic acid Synonym
- α-Hydroxydiphenylacetic acid Synonym
- NSC 2830 Synonym
- 2,2-Diphenylglycolic acid Synonym
- 2,2-Diphenyl-2-hydroxyethanoic acid Synonym
- Benzilate Synonym
- Benzilates Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.247 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzilic_acid | CAS Common Chemistry |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UKXSKSHDVLQNKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Benzilic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.0071000000000003 | RDKit |
| 2.0071 | RDKit | |
| 1.9 | chempirical lib | |
| Molar Refractivity | 63.518600000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 228.07864424399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 228.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3.
