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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
Names and Synonyms:
5-Bromo-2,3-Difluoropyridine
Pyridine, 5-bromo-2,3-difluoro-
5-Bromo-2,3-difluoropyridine
Identifiers:
SMILES:
Fc1cc(Br)cnc1F
InChI:
InChI=1S/C5H2BrF2N/c6-3-1-4(7)5(8)9-2-3/h1-2H
Key Properties
Boiling Point
175 °C @ Press: 760 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.98 g/mol | CAS Common Chemistry |
| 193.97799999999998 g/mol | RDKit | |
| 192.933867604 g/mol | RDKit | |
| Boiling Point | 175 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.1223 | RDKit |
| Molar Refractivity | 31.853 | RDKit |
