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3-Bromo-6-Fluoro-2-Methylpyridine
CAS: 375368-83-5 | C6H5BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375368-83-5
Molecular Formula:
C6H5BrFN
Molecular Mass:
190.02 g/mol
Names and Synonyms:
3-Bromo-6-Fluoro-2-Methylpyridine
Pyridine, 3-bromo-6-fluoro-2-methyl-
3-Bromo-6-fluoro-2-methylpyridine
Identifiers:
SMILES:
Cc1nc(F)ccc1Br
InChI:
InChI=1S/C6H5BrFN/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3
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 | 190.02 g/mol | CAS Common Chemistry |
| 190.015 g/mol | RDKit | |
| 188.95893948 g/mol | RDKit | |
| Canonical SMILES | FC=1N=C(C(Br)=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrFN/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUYGQQWIKZLHTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-6-fluoro-2-methylpyridine | 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 | 2.291620000000001 | RDKit |
| Molar Refractivity | 36.63200000000001 | RDKit |
