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2-Bromo-4,6-Dichloroaniline
CAS: 697-86-9 | C6H4BrCl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
697-86-9
Molecular Formula:
C6H4BrCl2N
Molecular Mass:
240.92 g/mol
Names and Synonyms:
2-Bromo-4,6-Dichloroaniline
Benzenamine, 2-bromo-4,6-dichloro-
Aniline, 2-bromo-4,6-dichloro-
2-Bromo-4,6-dichlorobenzenamine
2,4-Dichloro-6-bromoaniline
6-Bromo-2,4-dichloroaniline
2-Bromo-4,6-dichloroaniline
Identifiers:
SMILES:
Nc1c(Cl)cc(Cl)cc1Br
InChI:
InChI=1S/C6H4BrCl2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
Key Properties
Boiling Point
273 °C
CAS Common Chemistry
Melting Point
83.5 °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 | 240.92 g/mol | CAS Common Chemistry |
| 240.915 g/mol | RDKit | |
| 238.890416588 g/mol | RDKit | |
| Boiling Point | 273 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DTPADCOGQUOGHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,6-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 | RDKit |
