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Molecule
3-Bromo-4,5-Difluorobenzenamine
CAS: 875664-41-8 · C6H4BrF2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875664-41-8
- Molecular Formula
- C6H4BrF2N
- Molecular Mass
- 208.00 g/mol
Identifiers
CAS Registry Number
875664-41-8
SMILES
Nc1cc(F)c(F)c(Br)c1
InChI Key
GYPOUGZGHDSUKH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrF2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
Names and Synonyms
- 3-Bromo-4,5-Difluorobenzenamine Systematic Name
- Benzenamine, 3-bromo-4,5-difluoro- Synonym
- 3-Bromo-4,5-difluorobenzenamine Synonym
- 3-Bromo-4,5-difluoroaniline 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(N)C=C(Br)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrF2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GYPOUGZGHDSUKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4,5-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 | 2.3095000000000008 | RDKit |
| 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.
