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Molecule
2-Benzoylbenzoic Acid
CAS: 85-52-9 · C14H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85-52-9
- Molecular Formula
- C14H10O3
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
85-52-9
SMILES
O=C(O)c1ccccc1C(=O)c1ccccc1
InChI Key
FGTYTUFKXYPTML-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
Names and Synonyms
- 2-Benzoylbenzoic Acid Systematic Name
- Benzoic acid, 2-benzoyl- Synonym
- Benzoic acid, o-benzoyl- Synonym
- 2-Benzoylbenzoic acid Synonym
- o-Benzoylbenzoic acid Synonym
- Benzophenone-2-carboxylic acid Synonym
- 2-Carboxybenzophenone Synonym
- 2-Benzoquinonecarboxylic acid Synonym
- Benzophenone-2-carbonic acid Synonym
- o-Carboxybenzophenone Synonym
- SKP 10A Synonym
- Ortho-benzoylbenzoic acid Synonym
- NSC 6646 Synonym
- SKP 10AT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=FGTYTUFKXYPTML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C | CAS Common Chemistry |
| Name | 2-Benzoylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.615800000000001 | RDKit |
| 2.6158 | RDKit | |
| Molar Refractivity | 63.275800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
