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2-Pyridineacetonitrile
CAS: 2739-97-1 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2739-97-1
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
2-Pyridineacetonitrile
2-Pyridineacetonitrile
2-Pyridylacetonitrile
2-(2-Pyridyl)acetonitrile
2-(Cyanomethyl)pyridine
(2-Pyridinyl)acetonitrile
(Pyridyl-2-yl)acetonitrile
2-(Pyridin-2-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccccn1
InChI:
InChI=1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
Key Properties
Boiling Point
80-85 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
23.0-25.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999997 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Boiling Point | 80-85 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UKVQBONVSSLJBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23.0-25.5 °C | CAS Common Chemistry |
| Name | 2-Pyridineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.14768 | RDKit |
| Molar Refractivity | 33.554 | RDKit |
