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Molecule
6-Chloro-2-Pyridinecarbonitrile
CAS: 33252-29-8 · C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33252-29-8
- Molecular Formula
- C6H3ClN2
- Molecular Mass
- 138.56 g/mol
Identifiers
CAS Registry Number
33252-29-8
SMILES
N#Cc1cccc(Cl)n1
InChI Key
PGZHSVWXFKKCNR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H
Names and Synonyms
- 6-Chloro-2-Pyridinecarbonitrile Systematic Name
- 2-Pyridinecarbonitrile, 6-chloro- Synonym
- Picolinonitrile, 6-chloro- Synonym
- 6-Chloro-2-pyridinecarbonitrile Synonym
- 2-Chloro-6-cyanopyridine Synonym
- 6-Chloropyridine-2-carbonitrile Synonym
- 2-Chloropyridine-6-carbonitrile Synonym
- 6-Chloropicolinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.56 g/mol | CAS Common Chemistry |
| 138.557 g/mol | RDKit | |
| 138.554 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NC(Cl)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PGZHSVWXFKKCNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-88 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6066799999999999 | RDKit |
| 1.6067 | RDKit | |
| Molar Refractivity | 33.961999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.998475776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 138.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClN2.
