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Molecule
2-Bromo-6-Chloro-4-Nitroaniline
CAS: 99-29-6 · C6H4BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-29-6
- Molecular Formula
- C6H4BrClN2O2
- Molecular Mass
- 251.47 g/mol
Identifiers
CAS Registry Number
99-29-6
SMILES
Nc1c(Cl)cc([N+](=O)[O-])cc1Br
InChI Key
GLUCALKKMFBJEB-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Names and Synonyms
- 2-Bromo-6-Chloro-4-Nitroaniline Systematic Name
- Benzenamine, 2-bromo-6-chloro-4-nitro- Synonym
- Aniline, 2-bromo-6-chloro-4-nitro- Synonym
- 2-Bromo-6-chloro-4-nitrobenzenamine Synonym
- 2-Bromo-6-chloro-4-nitroaniline Synonym
- 2-Bromo-4-nitro-6-chloroaniline Synonym
- 2-Chloro-6-bromo-4-nitroaniline Synonym
- 6-Bromo-2-chloro-4-nitroaniline Synonym
- NSC 88985 Synonym
- 1-Amino-2-bromo-4-nitro-6-chlorobenzene Synonym
- 2-Chloro-4-nitro-6-bromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.47 g/mol | CAS Common Chemistry |
| 251.46699999999998 g/mol | RDKit | |
| 251.467 g/mol | RDKit | |
| 251.464 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GLUCALKKMFBJEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177.4 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-chloro-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 | 2.5929 | RDKit |
| Molar Refractivity | 50.2188 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.914467148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 251.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrClN2O2.
