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Molecule
4-Chloro-3-Nitrobenzophenone
CAS: 56107-02-9 · C13H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56107-02-9
- Molecular Formula
- C13H8ClNO3
- Molecular Mass
- 261.66 g/mol
Identifiers
CAS Registry Number
56107-02-9
SMILES
O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
YBDBYPQFIMSFJW-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 4-Chloro-3-Nitrobenzophenone Synonym
- Methanone, (4-chloro-3-nitrophenyl)phenyl- Synonym
- Benzophenone, 4-chloro-3-nitro- Synonym
- (4-Chloro-3-nitrophenyl)phenylmethanone Synonym
- 3-Nitro-4-chlorobenzophenone Synonym
- 4-Chloro-3-nitrobenzophenone Synonym
- NSC 102519 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(C=1C=CC=CC1)C2=CC=C(Cl)C(=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YBDBYPQFIMSFJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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 | 3.4792000000000023 | RDKit |
| 3.4792 | RDKit | |
| Molar Refractivity | 67.9809 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.019270796 g/mol | RDKit |
| Boiling Point | 235 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
