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Molecule
4-Chloro-3,5-Dinitrobenzonitrile
CAS: 1930-72-9 · C7H2ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1930-72-9
- Molecular Formula
- C7H2ClN3O4
- Molecular Mass
- 227.56 g/mol
Identifiers
CAS Registry Number
1930-72-9
SMILES
N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI Key
SCGDEDHSPCXGEC-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
Names and Synonyms
- 4-Chloro-3,5-Dinitrobenzonitrile Systematic Name
- Benzonitrile, 4-chloro-3,5-dinitro- Synonym
- 4-Chloro-3,5-dinitrobenzonitrile Synonym
- 3,5-Dinitro-4-chlorobenzonitrile Synonym
- NSC 74453 Synonym
- 1-Chloro-4-cyano-2,6-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.56 g/mol | CAS Common Chemistry |
| 227.563 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 |
| 2.0281 | RDKit | |
| Molar Refractivity | 49.4758 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.973383224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 227.56 g/mol. Edit any field — others recompute live.
