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Molecule
2-Bromo-5-Nitroaniline
CAS: 10403-47-1 · C6H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10403-47-1
- Molecular Formula
- C6H5BrN2O2
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
10403-47-1
SMILES
Nc1cc([N+](=O)[O-])ccc1Br
InChI Key
BAAUCXCLMDAZEL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
Names and Synonyms
- 2-Bromo-5-Nitroaniline Systematic Name
- Benzenamine, 2-bromo-5-nitro- Synonym
- Aniline, 2-bromo-5-nitro- Synonym
- 2-Bromo-5-nitrobenzenamine Synonym
- 2-Bromo-5-nitroaniline Synonym
- (2-Bromo-5-nitrophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.022 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Br)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BAAUCXCLMDAZEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-5-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 | 45.20880000000001 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
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MW = 217.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN2O2.
