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2,6-Dibromo-4-Chloroaniline
CAS: 874-17-9 | C6H4Br2ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-17-9
Molecular Formula:
C6H4Br2ClN
Molecular Mass:
285.37 g/mol
Names and Synonyms:
2,6-Dibromo-4-Chloroaniline
Benzenamine, 2,6-dibromo-4-chloro-
Aniline, 2,6-dibromo-4-chloro-
2,6-Dibromo-4-chlorobenzenamine
2,6-Dibromo-4-chloroaniline
4-Chloro-2,6-dibromoaniline
Identifiers:
SMILES:
Nc1c(Br)cc(Cl)cc1Br
InChI:
InChI=1S/C6H4Br2ClN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
Key Properties
Melting Point
95 °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 | 285.37 g/mol | CAS Common Chemistry |
| 285.366 g/mol | RDKit | |
| 282.83990100799997 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(Br)C(N)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br2ClN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XEYLQXUJSOJWJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-chloroaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.4471999999999996 | RDKit |
| Molar Refractivity | 51.2644 | RDKit |
