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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
Names and Synonyms:
2-Bromo-5-Nitroaniline
Benzenamine, 2-bromo-5-nitro-
Aniline, 2-bromo-5-nitro-
2-Bromo-5-nitrobenzenamine
2-Bromo-5-nitroaniline
(2-Bromo-5-nitrophenyl)amine
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])ccc1Br
InChI:
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
Key Properties
Melting Point
140 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.022 g/mol | RDKit | |
| 215.9534395 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 |
| LogP | 1.9395 | RDKit |
| Molar Refractivity | 45.20880000000001 | RDKit |
