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Molecule
3-Pyridineacetonitrile
CAS: 6443-85-2 · C7H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6443-85-2
- Molecular Formula
- C7H6N2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
6443-85-2
SMILES
N#CCc1cccnc1
InChI Key
OIPHWUPMXHQWLR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
Names and Synonyms
- 3-Pyridineacetonitrile Synonym
- 3-Pyridineacetonitrile Synonym
- 3-Cyanomethylpyridine Synonym
- 3-Pyridylacetonitrile Synonym
- RG 84098 Synonym
- NSC 83226 Synonym
- Pyridin-3-ylacetonitrile Synonym
- 2-(Pyridin-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999997 g/mol | RDKit | |
| 118.139 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OIPHWUPMXHQWLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | 3-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 |
| 1.1477 | RDKit | |
| Molar Refractivity | 33.554 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 118.053098192 g/mol | RDKit |
| Boiling Point | 91 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2.
