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Molecule
2-(4-Methoxybenzoyl)Benzoic Acid
CAS: 1151-15-1 · C15H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1151-15-1
- Molecular Formula
- C15H12O4
- Molecular Mass
- 256.26 g/mol
Identifiers
CAS Registry Number
1151-15-1
SMILES
COc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChI Key
UIUCGMLLTRXRBF-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
Names and Synonyms
- 2-(4-Methoxybenzoyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(4-methoxybenzoyl)- Synonym
- Benzoic acid, o-(p-anisoyl)- Synonym
- 2-(4-Methoxybenzoyl)benzoic acid Synonym
- o-(p-Anisoyl)benzoic acid Synonym
- o-(4-Methoxybenzoyl)benzoic acid Synonym
- S 23/46 Synonym
- 4′-Methoxy-2-benzoylbenzoic acid Synonym
- NSC 28925 Synonym
- 2-(4-Methoxybenzoyl)benzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UIUCGMLLTRXRBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 2-(4-Methoxybenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.6244000000000005 | RDKit |
| 2.6244 | RDKit | |
| Molar Refractivity | 69.82780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 256.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 256.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O4.
