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Molecule
2-(4-Fluorobenzoyl)Benzoic Acid
CAS: 7649-92-5 · C14H9FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7649-92-5
- Molecular Formula
- C14H9FO3
- Molecular Mass
- 244.22 g/mol
Identifiers
CAS Registry Number
7649-92-5
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChI Key
FJAZVXUPZQSZKI-UHFFFAOYSA-N
InChI
InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
Names and Synonyms
- 2-(4-Fluorobenzoyl)Benzoic Acid Synonym
- Benzoic acid, 2-(4-fluorobenzoyl)- Synonym
- Benzoic acid, o-(p-fluorobenzoyl)- Synonym
- 2-(4-Fluorobenzoyl)benzoic acid Synonym
- 2-(p-Fluorobenzoyl)benzoic acid Synonym
- o-(p-Fluorobenzoyl)benzoic acid Synonym
- 2-(4-Fluorophenylcarbonyl)benzoic acid Synonym
- NSC 111165 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.22 g/mol | CAS Common Chemistry |
| 244.22099999999998 g/mol | RDKit | |
| 244.221 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(F)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=FJAZVXUPZQSZKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-123 °C | CAS Common Chemistry |
| Name | 2-(4-Fluorobenzoyl)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 | 54.37 Ų | RDKit |
| LogP | 2.754900000000001 | RDKit |
| 2.7549 | RDKit | |
| Molar Refractivity | 63.233800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.053572368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 244.22 g/mol. Edit any field — others recompute live.
