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2-(4-Fluorobenzoyl)Benzoic Acid
CAS: 7649-92-5 | C14H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7649-92-5
Molecular Formula:
C14H9FO3
Molecular Mass:
244.22 g/mol
Names and Synonyms:
2-(4-Fluorobenzoyl)Benzoic Acid
Benzoic acid, 2-(4-fluorobenzoyl)-
Benzoic acid, o-(p-fluorobenzoyl)-
2-(4-Fluorobenzoyl)benzoic acid
2-(p-Fluorobenzoyl)benzoic acid
o-(p-Fluorobenzoyl)benzoic acid
2-(4-Fluorophenylcarbonyl)benzoic acid
NSC 111165
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
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)
Key Properties
Melting Point
120-123 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.22 g/mol | CAS Common Chemistry |
| 244.22099999999998 g/mol | RDKit | |
| 244.053572368 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 |
| Molar Refractivity | 63.233800000000016 | RDKit |
