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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
Names and Synonyms:
Α-Phenyl-2-Pyridineacetonitrile
2-Pyridineacetonitrile, α-phenyl-
α-Phenyl-2-pyridineacetonitrile
α-Phenyl-α-(2-pyridyl)acetonitrile
2-Phenyl-2-(2-pyridyl)acetonitrile
2-Pyridylphenylacetonitrile
Phenyl(pyridin-2-yl)acetonitrile
NSC 16276
2-Phenyl-2-(pyridin-2-yl)acetonitrile
2-Phenyl-2-pyridin-2-ylacetonitrile
Identifiers:
SMILES:
N#CC(c1ccccc1)c1ccccn1
InChI:
InChI=1S/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H
Key Properties
Boiling Point
150-155 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
88-89 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.24 g/mol | CAS Common Chemistry |
| 194.237 g/mol | RDKit | |
| 194.08439832 g/mol | RDKit | |
| Boiling Point | 150-155 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 58.135000000000026 | RDKit |
