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Molecule
2,6-Dichloro-4-Nitroaniline
CAS: 99-30-9 · C6H4Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-30-9
- Molecular Formula
- C6H4Cl2N2O2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
99-30-9
SMILES
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChI Key
BIXZHMJUSMUDOQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Names and Synonyms
- 2,6-Dichloro-4-Nitroaniline Systematic Name
- Benzenamine, 2,6-dichloro-4-nitro- Synonym
- Aniline, 2,6-dichloro-4-nitro- Synonym
- 2,6-Dichloro-4-nitrobenzenamine Synonym
- AL 50 Synonym
- U-2069 Synonym
- Botran Synonym
- DCNA (fungicide) Synonym
- 2,6-Dichloro-4-nitroaniline Synonym
- Ditranil Synonym
- Allisan Synonym
- Bortran Synonym
- Dicloran Synonym
- 1-Amino-2,6-dichloro-4-nitrobenzene Synonym
- Dichloran Synonym
- CNA Synonym
- Dichloran (amine fungicide) Synonym
- DCNA Synonym
- 4-Nitro-2,6-dichloroaniline Synonym
- Botran 75W Synonym
- Resisan Synonym
- 2,6-Dichloro-p-nitroaniline Synonym
- Batran Synonym
- Botran 75B Synonym
- NSC 218 Synonym
- 2,6-Dichloro-4-nitro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.016 g/mol | RDKit | |
| 207.01 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BIXZHMJUSMUDOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 2.4838000000000005 | RDKit |
| 2.4838 | RDKit | |
| Molar Refractivity | 47.528800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.964982728 g/mol | RDKit |
| Boiling Point | 130 °C @ 2.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2N2O2.
