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Molecule
6-Chloro-2,4-Dinitroaniline
CAS: 3531-19-9 · C6H4ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3531-19-9
- Molecular Formula
- C6H4ClN3O4
- Molecular Mass
- 217.57 g/mol
Identifiers
CAS Registry Number
3531-19-9
SMILES
Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
LHRIICYSGQGXSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
Names and Synonyms
- 6-Chloro-2,4-Dinitroaniline Synonym
- Benzenamine, 2-chloro-4,6-dinitro- Synonym
- Aniline, 2-chloro-4,6-dinitro- Synonym
- 2-Chloro-4,6-dinitrobenzenamine Synonym
- 2-Chloro-4,6-dinitroaniline Synonym
- 6-Chloro-2,4-dinitroaniline Synonym
- 2,4-Dinitro-6-chloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.57 g/mol | CAS Common Chemistry |
| 217.56799999999998 g/mol | RDKit | |
| 217.568 g/mol | RDKit | |
| 217.565 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LHRIICYSGQGXSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 6-Chloro-2,4-dinitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.30000000000001 Ų | RDKit |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.7386 | RDKit |
| Molar Refractivity | 49.173199999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.989033288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 217.57 g/mol. Edit any field — others recompute live.
