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Molecule
4-Chloro-4′-Nitrobenzophenone
CAS: 7497-60-1 · C13H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7497-60-1
- Molecular Formula
- C13H8ClNO3
- Molecular Mass
- 261.66 g/mol
Identifiers
CAS Registry Number
7497-60-1
SMILES
O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChI Key
CLFRUWPJQKSRRT-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClNO3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)15(17)18/h1-8H
Names and Synonyms
- 4-Chloro-4′-Nitrobenzophenone Systematic Name
- Methanone, (4-chlorophenyl)(4-nitrophenyl)- Synonym
- Benzophenone, 4-chloro-4′-nitro- Synonym
- (4-Chlorophenyl)(4-nitrophenyl)methanone Synonym
- 4-Chloro-4′-nitrobenzophenone Synonym
- 4-Nitro-4′-chlorobenzophenone Synonym
- 4′-Chloro-4-nitrobenzophenone Synonym
- NSC 406624 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.66 g/mol | CAS Common Chemistry |
| 261.664 g/mol | RDKit | |
| 261.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNO3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)15(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=CLFRUWPJQKSRRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-94 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-4′-nitrobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 3.4792000000000014 | RDKit |
| 3.4792 | RDKit | |
| Molar Refractivity | 67.98090000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.019270796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 261.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8ClNO3.
