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2-Bromo-6-Chloro-4-Nitroaniline
CAS: 99-29-6 | C6H4BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-29-6
Molecular Formula:
C6H4BrClN2O2
Molecular Mass:
251.47 g/mol
Names and Synonyms:
2-Bromo-6-Chloro-4-Nitroaniline
Benzenamine, 2-bromo-6-chloro-4-nitro-
Aniline, 2-bromo-6-chloro-4-nitro-
2-Bromo-6-chloro-4-nitrobenzenamine
2-Bromo-6-chloro-4-nitroaniline
2-Bromo-4-nitro-6-chloroaniline
2-Chloro-6-bromo-4-nitroaniline
6-Bromo-2-chloro-4-nitroaniline
NSC 88985
1-Amino-2-bromo-4-nitro-6-chlorobenzene
2-Chloro-4-nitro-6-bromoaniline
Identifiers:
SMILES:
Nc1c(Cl)cc([N+](=O)[O-])cc1Br
InChI:
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
Key Properties
Melting Point
177.4 °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 | 251.47 g/mol | CAS Common Chemistry |
| 251.46699999999998 g/mol | RDKit | |
| 249.914467148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GLUCALKKMFBJEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177.4 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-chloro-4-nitroaniline | 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 | 2.5929 | RDKit |
| Molar Refractivity | 50.2188 | RDKit |
