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Molecule
2-Bromo-4-Methyl-6-Nitrobenzenamine
CAS: 827-24-7 · C7H7BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-24-7
- Molecular Formula
- C7H7BrN2O2
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
827-24-7
SMILES
Cc1cc(Br)c(N)c([N+](=O)[O-])c1
InChI Key
VFPKZASVVCBVMG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
Names and Synonyms
- 2-Bromo-4-Methyl-6-Nitrobenzenamine Synonym
- Benzenamine, 2-bromo-4-methyl-6-nitro- Synonym
- p-Toluidine, 2-bromo-6-nitro- Synonym
- 2-Bromo-4-methyl-6-nitrobenzenamine Synonym
- 2-Bromo-4-methyl-6-nitroaniline Synonym
- (2-Bromo-4-methyl-6-nitrophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.049 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(Br)=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFPKZASVVCBVMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-methyl-6-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 | 2.2479199999999997 | RDKit |
| 2.2479 | RDKit | |
| Molar Refractivity | 49.9458 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 229.969089564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrN2O2.
