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5-Bromo-3-Fluoro-2-Pyridinecarbonitrile
CAS: 886373-28-0 | C6H2BrFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886373-28-0
Molecular Formula:
C6H2BrFN2
Molecular Mass:
201.00 g/mol
Names and Synonyms:
5-Bromo-3-Fluoro-2-Pyridinecarbonitrile
2-Pyridinecarbonitrile, 5-bromo-3-fluoro-
5-Bromo-3-fluoro-2-pyridinecarbonitrile
5-Bromo-3-fluoropyridine-2-carbonitrile
5-Bromo-3-fluoropicolinonitrile
Identifiers:
SMILES:
N#Cc1ncc(Br)cc1F
InChI:
InChI=1S/C6H2BrFN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
Key Properties
Melting Point
103-105 °C
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 | 201.00 g/mol | CAS Common Chemistry |
| 200.99799999999996 g/mol | RDKit | |
| 199.938538384 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrFN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H | CAS Common Chemistry |
| InChI Key | InChIKey=HMURQOFNWZWERT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | 5-Bromo-3-fluoro-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.85488 | RDKit |
| Molar Refractivity | 36.61 | RDKit |
