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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
Names and Synonyms:
2-Bromo-3,5,6-Trifluoropyridine
Pyridine, 2-bromo-3,5,6-trifluoro-
2-Bromo-3,5,6-trifluoropyridine
Identifiers:
SMILES:
Fc1cc(F)c(Br)nc1F
InChI:
InChI=1S/C5HBrF3N/c6-4-2(7)1-3(8)5(9)10-4/h1H
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 | 211.97 g/mol | CAS Common Chemistry |
| 211.968 g/mol | RDKit | |
| 210.924445792 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 |
| LogP | 2.2614 | RDKit |
| Molar Refractivity | 31.810999999999996 | RDKit |
