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Molecule
3-Bromo-4-fluorobenzenamine
CAS: 656-64-4 · C6H5BrFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 656-64-4
- Molecular Formula
- C6H5BrFN
- Molecular Mass
- 190.01 g/mol
Identifiers
CAS Registry Number
656-64-4
SMILES
Nc1ccc(F)c(Br)c1
InChI Key
KOWPUNQBGWIERF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
Names and Synonyms
- 3-Bromo-4-fluorobenzenamine Synonym
- 3-Bromo-4-fluoroaniline Synonym
- 3-Bromo-4-fluorophenylamine Synonym
- 3-Bromo-4-Fluorobenzenamine Synonym
- Benzenamine, 3-bromo-4-fluoro- Synonym
- Aniline, 3-bromo-4-fluoro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.01 g/mol | CAS Common Chemistry |
| 190.01500000000001 g/mol | RDKit | |
| 190.015 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(N)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOWPUNQBGWIERF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 3-Bromo-4-fluorobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1704 | RDKit |
| 1.96 | chempirical lib | |
| Molar Refractivity | 38.5124 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.95893948 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 = 190.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrFN.
