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Molecule
4-Bromo-2,3-Difluorobenzenamine
CAS: 112279-72-8 · C6H4BrF2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112279-72-8
- Molecular Formula
- C6H4BrF2N
- Molecular Mass
- 208.00 g/mol
Identifiers
CAS Registry Number
112279-72-8
SMILES
Nc1ccc(Br)c(F)c1F
InChI Key
UEVLRVBHLWKNEN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
Names and Synonyms
- 4-Bromo-2,3-Difluorobenzenamine Synonym
- Benzenamine, 4-bromo-2,3-difluoro- Synonym
- 4-Bromo-2,3-difluorobenzenamine Synonym
- 4-Bromo-2,3-difluoroaniline Synonym
- (4-Bromo-2,3-difluorophenyl)amine 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 | FC1=C(F)C(N)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UEVLRVBHLWKNEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,3-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.
