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Molecule
2-Bromo-4,6-Difluorobenzenamine
CAS: 444-14-4 · C6H4BrF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 444-14-4
- Molecular Formula
- C6H4BrF2N
- Molecular Mass
- 208.00 g/mol
Identifiers
CAS Registry Number
444-14-4
SMILES
Nc1c(F)cc(F)cc1Br
InChI Key
WUJKFVGKLTWVSQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
Names and Synonyms
- 2-Bromo-4,6-Difluorobenzenamine Systematic Name
- Benzenamine, 2-bromo-4,6-difluoro- Synonym
- Aniline, 2-bromo-4,6-difluoro- Synonym
- 2-Bromo-4,6-difluorobenzenamine Synonym
- 2-Bromo-4,6-difluoroaniline Synonym
- 6-Bromo-2,4-difluoroaniline Synonym
- NSC 93389 Synonym
- 2-Bromo-4,6-difluorophenylamine Synonym
- 2,4-Difluoro-6-bromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.00 g/mol | CAS Common Chemistry |
| 208.005 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(N)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WUJKFVGKLTWVSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,6-difluorobenzenamine | 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 | 2.3095 | RDKit |
| 2.25 | chempirical lib | |
| Molar Refractivity | 38.4704 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.949517668 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 = 208.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrF2N.
