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Molecule
2-Bromo-5-Fluorobenzenamine
CAS: 1003-99-2 · C6H5BrFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1003-99-2
- Molecular Formula
- C6H5BrFN
- Molecular Mass
- 190.01 g/mol
Identifiers
CAS Registry Number
1003-99-2
SMILES
Nc1cc(F)ccc1Br
InChI Key
FWTXFEKVHSFTDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
Names and Synonyms
- 2-Bromo-5-Fluorobenzenamine Systematic Name
- Benzenamine, 2-bromo-5-fluoro- Synonym
- Aniline, 2-bromo-5-fluoro- Synonym
- 2-Bromo-5-fluorobenzenamine Synonym
- 2-Bromo-5-fluoroaniline Synonym
- 2-Bromo-5-fluorobenzeneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.01 g/mol | CAS Common Chemistry |
| 190.015 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(Br)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWTXFEKVHSFTDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-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 |
| Boiling Point | 109-110 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
