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4-Bromo-3-Nitrobenzenamine
CAS: 53324-38-2 | C6H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53324-38-2
Molecular Formula:
C6H5BrN2O2
Molecular Mass:
217.02 g/mol
Names and Synonyms:
4-Bromo-3-Nitrobenzenamine
Benzenamine, 4-bromo-3-nitro-
Aniline, 4-bromo-3-nitro-
4-Bromo-3-nitrobenzenamine
4-Bromo-3-nitroaniline
5-Amino-2-bromonitrobenzene
Identifiers:
SMILES:
Nc1ccc(Br)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2
Key Properties
Melting Point
125-126 °C
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 |
| 217.02200000000002 g/mol | RDKit | |
| 215.9534395 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 |
| LogP | 1.9395 | RDKit |
| Molar Refractivity | 45.208800000000004 | RDKit |
