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Molecule
2-Chloro-5-Methyl-1,3-Dinitrobenzene
CAS: 5264-65-3 · C7H5ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5264-65-3
- Molecular Formula
- C7H5ClN2O4
- Molecular Mass
- 216.58 g/mol
Identifiers
CAS Registry Number
5264-65-3
SMILES
Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI Key
JMDVARRGYWIJGZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
Names and Synonyms
- 2-Chloro-5-Methyl-1,3-Dinitrobenzene Synonym
- Benzene, 2-chloro-5-methyl-1,3-dinitro- Synonym
- Toluene, 4-chloro-3,5-dinitro- Synonym
- 2-Chloro-5-methyl-1,3-dinitrobenzene Synonym
- 3,5-Dinitro-4-chlorotoluene Synonym
- 2,6-Dinitro-4-methylchlorobenzene Synonym
- 4-Chloro-3,5-dinitrotoluene Synonym
- 4-Methyl-2,6-dinitrochlorobenzene Synonym
- 1-Chloro-4-methyl-2,6-dinitrobenzene Synonym
- 1-Chloro-2,6-dinitro-4-methylbenzene Synonym
- NSC 105591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.58 g/mol | CAS Common Chemistry |
| 216.577 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(=C1Cl)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMDVARRGYWIJGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-methyl-1,3-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.4648200000000005 | RDKit |
| 2.4648 | RDKit | |
| Molar Refractivity | 49.497800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.99378432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 216.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2O4.
