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Molecule
2-(4-Methylbenzoyl)Benzoic Acid
CAS: 85-55-2 · C15H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-55-2
- Molecular Formula
- C15H12O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
85-55-2
SMILES
Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChI Key
ICQOWIXIHDDXDI-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
Names and Synonyms
- 2-(4-Methylbenzoyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(4-methylbenzoyl)- Synonym
- Benzoic acid, o-(p-toluoyl)- Synonym
- 2-(4-Methylbenzoyl)benzoic acid Synonym
- 4′-Methylbenzophenone-2-carboxylic acid Synonym
- o-(p-Toluoyl)benzoic acid Synonym
- 2-(p-Toluoyl)benzoic acid Synonym
- 4-Methylbenzophenone-2′-carboxylic acid Synonym
- 4′-Methyl-2-benzoylbenzoic acid Synonym
- 2-(4′-Methylbenzoyl)benzoic acid Synonym
- NSC 11224 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)C=1C=CC=CC1C(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ICQOWIXIHDDXDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 2-(4-Methylbenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.924220000000001 | RDKit |
| 2.9242 | RDKit | |
| Molar Refractivity | 68.01280000000003 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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1
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200 ppm
180
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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 = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O3.
