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Molecule
2-(4-Chlorobenzoyl)Benzoic Acid
CAS: 85-56-3 · C14H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-56-3
- Molecular Formula
- C14H9ClO3
- Molecular Mass
- 260.68 g/mol
Identifiers
CAS Registry Number
85-56-3
SMILES
O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChI Key
YWECCEXWKFHHQJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(4-Chlorobenzoyl)Benzoic Acid Systematic Name
- Benzoic acid, 2-(4-chlorobenzoyl)- Synonym
- Benzoic acid, o-(p-chlorobenzoyl)- Synonym
- 2-(4-Chlorobenzoyl)benzoic acid Synonym
- o-(p-Chlorobenzoyl)benzoic acid Synonym
- 2-(p-Chlorobenzoyl)benzoic acid Synonym
- o-(4-Chlorobenzoyl)benzoic acid Synonym
- 4-Chlorobenzophenone-2′-carboxylic acid Synonym
- NSC 7825 Synonym
- 2-(4′-Chlorobenzoyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.68 g/mol | CAS Common Chemistry |
| 260.676 g/mol | RDKit | |
| 260.673 g/mol | chempirical lib | |
| 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 |
| 3.2692 | RDKit | |
| Molar Refractivity | 68.28580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 260.024021828 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 = 260.68 g/mol. Edit any field — others recompute live.
