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2-Bromo-4-Chloro-6-Fluorobenzenamine
CAS: 195191-47-0 | C6H4BrClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
195191-47-0
Molecular Formula:
C6H4BrClFN
Molecular Mass:
224.46 g/mol
Names and Synonyms:
2-Bromo-4-Chloro-6-Fluorobenzenamine
Benzenamine, 2-bromo-4-chloro-6-fluoro-
2-Bromo-4-chloro-6-fluorobenzenamine
2-Bromo-4-chloro-6-fluoroaniline
Identifiers:
SMILES:
Nc1c(F)cc(Cl)cc1Br
InChI:
InChI=1S/C6H4BrClFN/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
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 | 224.46 g/mol | CAS Common Chemistry |
| 222.919967128 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Cl)C=C(Br)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClFN/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HBHBARSMRVAINH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-chloro-6-fluorobenzenamine | 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 | 2.8238000000000003 | RDKit |
| Molar Refractivity | 43.522400000000005 | RDKit |
