Back to Search
Molecule
4-Bromo-2-Nitroaniline
CAS: 875-51-4 · C6H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 875-51-4
- Molecular Formula
- C6H5BrN2O2
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
875-51-4
SMILES
Nc1ccc(Br)cc1[N+](=O)[O-]
InChI Key
ZCWBZRBJSPWUPG-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
Names and Synonyms
- 4-Bromo-2-Nitroaniline Systematic Name
- Benzenamine, 4-bromo-2-nitro- Synonym
- Aniline, 4-bromo-2-nitro- Synonym
- 4-Bromo-2-nitrobenzenamine Synonym
- p-Bromo-o-nitroaniline Synonym
- 4-Bromo-2-nitroaniline Synonym
- 4-Bromo-o-nitroaniline Synonym
- 1-Amino-4-bromo-2-nitrobenzene Synonym
- 2-Nitro-4-bromoaniline Synonym
- NSC 10069 Synonym
- NSC 37396 Synonym
- (4-Bromo-2-nitrophenyl)amine 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(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCWBZRBJSPWUPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-nitroaniline | 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 | 45.2088 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
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 217.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN2O2.
