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Molecule
2-Chloro-6-Phenyl-3-Pyridinecarbonitrile
CAS: 43083-14-3 · C12H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43083-14-3
- Molecular Formula
- C12H7ClN2
- Molecular Mass
- 214.65 g/mol
Identifiers
CAS Registry Number
43083-14-3
SMILES
N#Cc1ccc(-c2ccccc2)nc1Cl
InChI Key
NROZOMIVAHCNED-UHFFFAOYSA-N
InChI
InChI=1S/C12H7ClN2/c13-12-10(8-14)6-7-11(15-12)9-4-2-1-3-5-9/h1-7H
Names and Synonyms
- 2-Chloro-6-Phenyl-3-Pyridinecarbonitrile Synonym
- 3-Pyridinecarbonitrile, 2-chloro-6-phenyl- Synonym
- 2-Chloro-6-phenyl-3-pyridinecarbonitrile Synonym
- 2-Chloro-3-cyano-6-phenylpyridine Synonym
- NSC 363888 Synonym
- 2-Chloro-6-phenylnicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.65 g/mol | CAS Common Chemistry |
| 214.65499999999997 g/mol | RDKit | |
| 214.655 g/mol | RDKit | |
| 214.652 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC(=NC1Cl)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7ClN2/c13-12-10(8-14)6-7-11(15-12)9-4-2-1-3-5-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NROZOMIVAHCNED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-phenyl-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 3.2736800000000006 | RDKit |
| 3.2737 | RDKit | |
| Molar Refractivity | 59.39800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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.
External Resources
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MW = 214.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H7ClN2.
