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Molecule
Α-Phenyl-2-Pyridineacetonitrile
CAS: 5005-36-7 · C13H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5005-36-7
- Molecular Formula
- C13H10N2
- Molecular Mass
- 194.24 g/mol
Identifiers
CAS Registry Number
5005-36-7
SMILES
N#CC(c1ccccc1)c1ccccn1
InChI Key
CAXNYFPECZCGFK-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H
Names and Synonyms
- Α-Phenyl-2-Pyridineacetonitrile Common Name
- 2-Pyridineacetonitrile, α-phenyl- Synonym
- α-Phenyl-2-pyridineacetonitrile Synonym
- α-Phenyl-α-(2-pyridyl)acetonitrile Synonym
- 2-Phenyl-2-(2-pyridyl)acetonitrile Synonym
- 2-Pyridylphenylacetonitrile Synonym
- Phenyl(pyridin-2-yl)acetonitrile Synonym
- NSC 16276 Synonym
- 2-Phenyl-2-(pyridin-2-yl)acetonitrile Synonym
- 2-Phenyl-2-pyridin-2-ylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.24 g/mol | CAS Common Chemistry |
| 194.237 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=NC=CC=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H | CAS Common Chemistry |
| InChI Key | InChIKey=CAXNYFPECZCGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | α-Phenyl-2-pyridineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.7370800000000006 | RDKit |
| 2.7371 | RDKit | |
| Molar Refractivity | 58.135000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 194.08439832 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 0.5 Torr | CAS Common Chemistry |
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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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 = 194.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2.
