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Molecule
2-Bromo-3-Fluoroaniline
CAS: 111721-75-6 · C6H5BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111721-75-6
- Molecular Formula
- C6H5BrFN
- Molecular Mass
- 190.01 g/mol
Identifiers
CAS Registry Number
111721-75-6
SMILES
Nc1cccc(F)c1Br
InChI Key
XZRSXRUYZXBTGD-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
Names and Synonyms
- 2-Bromo-3-Fluoroaniline Systematic Name
- Benzenamine, 2-bromo-3-fluoro- Synonym
- 2-Bromo-3-fluorobenzenamine Synonym
- 2-Bromo-3-fluoroaniline 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=CC(N)=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrFN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XZRSXRUYZXBTGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-34 °C | CAS Common Chemistry |
| Name | 2-Bromo-3-fluoroaniline | 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
