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4-Chloro-3,5-Dinitrobenzonitrile
CAS: 1930-72-9 | C7H2ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1930-72-9
Molecular Formula:
C7H2ClN3O4
Molecular Mass:
227.56 g/mol
Names and Synonyms:
4-Chloro-3,5-Dinitrobenzonitrile
Benzonitrile, 4-chloro-3,5-dinitro-
4-Chloro-3,5-dinitrobenzonitrile
3,5-Dinitro-4-chlorobenzonitrile
NSC 74453
1-Chloro-4-cyano-2,6-dinitrobenzene
Identifiers:
SMILES:
N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
Key Properties
Melting Point
143-144.5 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 227.56 g/mol | CAS Common Chemistry |
| 227.563 g/mol | RDKit | |
| 226.973383224 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(C(Cl)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=SCGDEDHSPCXGEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144.5 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-Chloro-3,5-dinitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.07 Ų | RDKit |
| LogP | 2.02808 | RDKit |
| Molar Refractivity | 49.4758 | RDKit |
