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2-(4-Chlorobenzoyl)Benzoic Acid
CAS: 85-56-3 | C14H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-56-3
Molecular Formula:
C14H9ClO3
Molecular Mass:
260.68 g/mol
Names and Synonyms:
2-(4-Chlorobenzoyl)Benzoic Acid
Benzoic acid, 2-(4-chlorobenzoyl)-
Benzoic acid, o-(p-chlorobenzoyl)-
2-(4-Chlorobenzoyl)benzoic acid
o-(p-Chlorobenzoyl)benzoic acid
2-(p-Chlorobenzoyl)benzoic acid
o-(4-Chlorobenzoyl)benzoic acid
4-Chlorobenzophenone-2′-carboxylic acid
NSC 7825
2-(4′-Chlorobenzoyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C14H9ClO3/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
164-165 °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 | 260.68 g/mol | CAS Common Chemistry |
| 260.676 g/mol | RDKit | |
| 260.024021828 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9ClO3/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=YWECCEXWKFHHQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | 2-(4-Chlorobenzoyl)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 | 3.2692000000000014 | RDKit |
| Molar Refractivity | 68.28580000000002 | RDKit |
