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2-Bromo-5-Nitro-3-(Trifluoromethyl)Pyridine
CAS: 956104-42-0 | C6H2BrF3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
956104-42-0
Molecular Formula:
C6H2BrF3N2O2
Molecular Mass:
270.99 g/mol
Names and Synonyms:
2-Bromo-5-Nitro-3-(Trifluoromethyl)Pyridine
Pyridine, 2-bromo-5-nitro-3-(trifluoromethyl)-
2-Bromo-5-nitro-3-(trifluoromethyl)pyridine
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(Br)c(C(F)(F)F)c1
InChI:
InChI=1S/C6H2BrF3N2O2/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h1-2H
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 | 270.99 g/mol | CAS Common Chemistry |
| 270.99199999999996 g/mol | RDKit | |
| 269.92517406400003 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Br)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrF3N2O2/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WHTGDIMWBUVWJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-nitro-3-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 2.7711000000000006 | RDKit |
| Molar Refractivity | 43.593399999999995 | RDKit |
