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Molecule
5-Bromo-2-Chloro-3-Pyridinecarbonitrile
CAS: 405224-23-9 · C6H2BrClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 405224-23-9
- Molecular Formula
- C6H2BrClN2
- Molecular Mass
- 217.45 g/mol
Identifiers
CAS Registry Number
405224-23-9
SMILES
N#Cc1cc(Br)cnc1Cl
InChI Key
MQOHJAYYYVQBSH-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
Names and Synonyms
- 5-Bromo-2-Chloro-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 5-bromo-2-chloro- Synonym
- 5-Bromo-2-chloro-3-pyridinecarbonitrile Synonym
- 5-Bromo-2-chloronicotinonitrile Synonym
- 5-Bromo-2-chloropyridine-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.45 g/mol | CAS Common Chemistry |
| 217.453 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 |
| 2.3692 | RDKit | |
| Molar Refractivity | 41.662000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.908987844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 217.45 g/mol. Edit any field — others recompute live.
