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Nicotinonitrile
CAS: 100-54-9 | C6H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-54-9
Molecular Formula:
C6H4N2
Molecular Mass:
104.11 g/mol
Names and Synonyms:
Nicotinonitrile
3-Pyridinecarbonitrile
Nicotinonitrile
3-Cyanopyridine
Nicotinic acid nitrile
3-Pyridylcarbonitrile
3-Pyridinenitrile
3-Azabenzonitrile
3-Pyridyl cyanide
β-Cyanopyridine
NSC 17558
Identifiers:
SMILES:
N#Cc1cccnc1
InChI:
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Key Properties
Boiling Point
206.9 °C
CAS Common Chemistry
Melting Point
51 °C
CAS Common Chemistry
Density
1.16 g/cm³
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 | 104.11 g/mol | CAS Common Chemistry |
| 104.11199999999998 g/mol | RDKit | |
| 104.037448128 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1590 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinonitrile | CAS Common Chemistry |
| Boiling Point | 206.9 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=GZPHSAQLYPIAIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 3-Cyanopyridine | CAS Common Chemistry |
| Nicotinonitrile | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 0.9532799999999999 | RDKit |
| Molar Refractivity | 28.951999999999998 | RDKit |
