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Molecule
5-Bromo-2,3-Difluoropyridine
CAS: 89402-44-8 · C5H2BrF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89402-44-8
- Molecular Formula
- C5H2BrF2N
- Molecular Mass
- 193.98 g/mol
Identifiers
CAS Registry Number
89402-44-8
SMILES
Fc1cc(Br)cnc1F
InChI Key
QVIQXJRQVOPYGI-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H
Names and Synonyms
- 5-Bromo-2,3-Difluoropyridine Synonym
- Pyridine, 5-bromo-2,3-difluoro- Synonym
- 5-Bromo-2,3-difluoropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.98 g/mol | CAS Common Chemistry |
| 193.97799999999998 g/mol | RDKit | |
| 193.978 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QVIQXJRQVOPYGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2,3-difluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.1223 | RDKit |
| Molar Refractivity | 31.853 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.933867604 g/mol | RDKit |
| Boiling Point | 175 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 193.98 g/mol. Edit any field — others recompute live.
