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Molecule
4-Bromo-2,6-Dichloroaniline
CAS: 697-88-1 · C6H4BrCl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-88-1
- Molecular Formula
- C6H4BrCl2N
- Molecular Mass
- 240.92 g/mol
Identifiers
CAS Registry Number
697-88-1
SMILES
Nc1c(Cl)cc(Br)cc1Cl
InChI Key
NPQBZKNXJZARBJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrCl2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
Names and Synonyms
- 4-Bromo-2,6-Dichloroaniline Systematic Name
- Benzenamine, 4-bromo-2,6-dichloro- Synonym
- Aniline, 4-bromo-2,6-dichloro- Synonym
- 4-Bromo-2,6-dichlorobenzenamine Synonym
- 4-Bromo-2,6-dichloroaniline Synonym
- 2,6-Dichloro-4-bromoaniline Synonym
- (4-Bromo-2,6-dichlorophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.92 g/mol | CAS Common Chemistry |
| 240.915 g/mol | RDKit | |
| 240.909 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Br)C=C(Cl)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NPQBZKNXJZARBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | 4-Bromo-2,6-dichloroaniline | 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 | 3.3381 | RDKit |
| Molar Refractivity | 48.574400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.890416588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 240.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrCl2N.
