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Molecule
4-Bromo-3-Nitrobenzenamine
CAS: 53324-38-2 · C6H5BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53324-38-2
- Molecular Formula
- C6H5BrN2O2
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
53324-38-2
SMILES
Nc1ccc(Br)c([N+](=O)[O-])c1
InChI Key
PITHQPMZWKZGRZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
Names and Synonyms
- 4-Bromo-3-Nitrobenzenamine Synonym
- Benzenamine, 4-bromo-3-nitro- Synonym
- Aniline, 4-bromo-3-nitro- Synonym
- 4-Bromo-3-nitrobenzenamine Synonym
- 4-Bromo-3-nitroaniline Synonym
- 5-Amino-2-bromonitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.02200000000002 g/mol | RDKit | |
| 217.022 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PITHQPMZWKZGRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.9395 | RDKit |
| Molar Refractivity | 45.208800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.9534395 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 217.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN2O2.
