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Molecule
3-Benzoylbenzeneacetic Acid
CAS: 22071-22-3 · C15H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22071-22-3
- Molecular Formula
- C15H12O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
22071-22-3
SMILES
O=C(O)Cc1cccc(C(=O)c2ccccc2)c1
InChI Key
ALDSXDRDRWDASQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
Names and Synonyms
- 3-Benzoylbenzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-benzoyl- Synonym
- 3-Benzoylbenzeneacetic acid Synonym
- RU 4462 Synonym
- (3-Benzoylphenyl)acetic acid Synonym
- m-Benzoylphenylacetic acid Synonym
- 2-(3-Benzoylphenyl)acetic acid Synonym
- Acetic acid, (m-benzoylphenyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1)C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ALDSXDRDRWDASQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | 3-Benzoylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.5447000000000006 | RDKit |
| 2.5447 | RDKit | |
| Molar Refractivity | 67.65630000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 240.078644244 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 = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O3.
