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Molecule
6-Chloronicotinonitrile
CAS: 33252-28-7 · C6H3ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33252-28-7
- Molecular Formula
- C6H3ClN2
- Molecular Mass
- 138.56 g/mol
Identifiers
CAS Registry Number
33252-28-7
SMILES
N#Cc1ccc(Cl)nc1
InChI Key
ORIQLMBUPMABDV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
Names and Synonyms
- 6-Chloronicotinonitrile Systematic Name
- 3-Pyridinecarbonitrile, 6-chloro- Synonym
- Nicotinonitrile, 6-chloro- Synonym
- 6-Chloro-3-pyridinecarbonitrile Synonym
- 2-Chloro-5-cyanopyridine Synonym
- 6-Chloronicotinonitrile Synonym
- 2-Chloro-5-pyridinecarbonitrile Synonym
- 6-Chloro-3-cyanopyridine Synonym
- 5-Cyano-2-chloropyridine Synonym
- 6-Chloronicotinitrile Synonym
- 6-Chloropyridin-3-nitrile Synonym
- 6-Chloropyridin-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.56 g/mol | CAS Common Chemistry |
| 138.55700000000002 g/mol | RDKit | |
| 138.557 g/mol | RDKit | |
| 138.554 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=ORIQLMBUPMABDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 6-Chloronicotinonitrile | 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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
