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4-Chloro-4′-Nitrobenzophenone
CAS: 7497-60-1 | C13H8ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7497-60-1
Molecular Formula:
C13H8ClNO3
Molecular Mass:
261.66 g/mol
Names and Synonyms:
4-Chloro-4′-Nitrobenzophenone
Methanone, (4-chlorophenyl)(4-nitrophenyl)-
Benzophenone, 4-chloro-4′-nitro-
(4-Chlorophenyl)(4-nitrophenyl)methanone
4-Chloro-4′-nitrobenzophenone
4-Nitro-4′-chlorobenzophenone
4′-Chloro-4-nitrobenzophenone
NSC 406624
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
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
Key Properties
Melting Point
90-94 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
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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 |
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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 | 261.66 g/mol | CAS Common Chemistry |
| 261.664 g/mol | RDKit | |
| 261.019270796 g/mol | RDKit | |
| 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 |
| LogP | 3.4792000000000014 | RDKit |
| Molar Refractivity | 67.98090000000002 | RDKit |
