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4-Bromo-2-Methyl-6-Nitrobenzenamine
CAS: 77811-44-0 | C7H7BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77811-44-0
Molecular Formula:
C7H7BrN2O2
Molecular Mass:
231.05 g/mol
Names and Synonyms:
4-Bromo-2-Methyl-6-Nitrobenzenamine
Benzenamine, 4-bromo-2-methyl-6-nitro-
4-Bromo-2-methyl-6-nitrobenzenamine
4-Bromo-2-methyl-6-nitroaniline
4-Bromo-2-methyl-6-nitrophenylamine
4-Bromo-6-methyl-2-nitroaniline
Identifiers:
SMILES:
Cc1cc(Br)cc([N+](=O)[O-])c1N
InChI:
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
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 | 231.05 g/mol | CAS Common Chemistry |
| 231.049 g/mol | RDKit | |
| 229.969089564 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXFVKFUXKFPUQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-methyl-6-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2479199999999997 | RDKit |
| Molar Refractivity | 49.945800000000006 | RDKit |
