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Molecule
2,5-Dichloro-4-Nitrobenzenamine
CAS: 6627-34-5 · C6H4Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6627-34-5
- Molecular Formula
- C6H4Cl2N2O2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
6627-34-5
SMILES
Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
InChI Key
JBXZCPXEYAEMJS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2
Names and Synonyms
- 2,5-Dichloro-4-Nitrobenzenamine Synonym
- Benzenamine, 2,5-dichloro-4-nitro- Synonym
- Aniline, 2,5-dichloro-4-nitro- Synonym
- 2,5-Dichloro-4-nitrobenzenamine Synonym
- 2,5-Dichloro-4-nitroaniline Synonym
- NSC 60645 Synonym
- 2,5-Dichloro-4-nitrophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.01600000000002 g/mol | RDKit | |
| 207.016 g/mol | RDKit | |
| 207.01 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(Cl)C(N)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBXZCPXEYAEMJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-4-nitrobenzenamine | 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 |
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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl2N2O2.
