Back to Search
3-Pyridineacetonitrile
CAS: 6443-85-2 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6443-85-2
Molecular Formula:
C7H6N2
Molecular Weight:
118.13899999999997 g/mol
Names and Synonyms:
3-Pyridineacetonitrile
3-Pyridineacetonitrile
3-Cyanomethylpyridine
3-Pyridylacetonitrile
RG 84098
NSC 83226
Pyridin-3-ylacetonitrile
2-(Pyridin-3-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccnc1
InChI:
InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.14768 | RDKit |
| molecular_mass | 118.14 g/mol | Legacy Database |
| cas-boiling-point | 91 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OIPHWUPMXHQWLR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99-100 °C None | Legacy Database |
| cas-name | 3-Pyridineacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.554 | RDKit |
