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5-Bromo-2-Chloro-3-Pyridinecarbonitrile
CAS: 405224-23-9 | C6H2BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
405224-23-9
Molecular Formula:
C6H2BrClN2
Molecular Mass:
217.45 g/mol
Names and Synonyms:
5-Bromo-2-Chloro-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 5-bromo-2-chloro-
5-Bromo-2-chloro-3-pyridinecarbonitrile
5-Bromo-2-chloronicotinonitrile
5-Bromo-2-chloropyridine-3-carbonitrile
Identifiers:
SMILES:
N#Cc1cc(Br)cnc1Cl
InChI:
InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
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 | 217.45 g/mol | CAS Common Chemistry |
| 217.453 g/mol | RDKit | |
| 215.908987844 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H | CAS Common Chemistry |
| InChI Key | InChIKey=MQOHJAYYYVQBSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-chloro-3-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 | 2.36918 | RDKit |
| Molar Refractivity | 41.662000000000006 | RDKit |
