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Molecule
2-Bromo-3,5,6-Trifluoropyridine
CAS: 1186194-66-0 · C5HBrF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1186194-66-0
- Molecular Formula
- C5HBrF3N
- Molecular Mass
- 211.97 g/mol
Identifiers
CAS Registry Number
1186194-66-0
SMILES
Fc1cc(F)c(Br)nc1F
InChI Key
GTOTXPOTRNIDLC-UHFFFAOYSA-N
InChI
InChI=1S/C5HBrF3N/c6-4-2(7)1-3(8)5(9)10-4/h1H
Names and Synonyms
- 2-Bromo-3,5,6-Trifluoropyridine Synonym
- Pyridine, 2-bromo-3,5,6-trifluoro- Synonym
- 2-Bromo-3,5,6-trifluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.97 g/mol | CAS Common Chemistry |
| 211.968 g/mol | RDKit | |
| Canonical SMILES | FC=1N=C(Br)C(F)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C5HBrF3N/c6-4-2(7)1-3(8)5(9)10-4/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=GTOTXPOTRNIDLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-3,5,6-trifluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2614 | RDKit |
| 2.2 | chempirical lib | |
| Molar Refractivity | 31.810999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.924445792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 211.97 g/mol. Edit any field — others recompute live.
