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4-Chloro-3-Nitrobenzophenone
CAS: 56107-02-9 | C13H8ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56107-02-9
Molecular Formula:
C13H8ClNO3
Molecular Mass:
261.66 g/mol
Names and Synonyms:
4-Chloro-3-Nitrobenzophenone
Methanone, (4-chloro-3-nitrophenyl)phenyl-
Benzophenone, 4-chloro-3-nitro-
(4-Chloro-3-nitrophenyl)phenylmethanone
3-Nitro-4-chlorobenzophenone
4-Chloro-3-nitrobenzophenone
NSC 102519
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
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
Key Properties
Boiling Point
235 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
105 °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 | 261.66 g/mol | CAS Common Chemistry |
| 261.664 g/mol | RDKit | |
| 261.019270796 g/mol | RDKit | |
| Boiling Point | 235 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.4792000000000023 | RDKit |
| Molar Refractivity | 67.9809 | RDKit |
