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4-Methyl-3-Pyridinecarbonitrile
CAS: 5444-01-9 | C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5444-01-9
Molecular Formula:
C7H6N2
Molecular Mass:
118.14 g/mol
Names and Synonyms:
4-Methyl-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 4-methyl-
Nicotinonitrile, 4-methyl-
4-Methyl-3-pyridinecarbonitrile
4-Picoline-3-carbonitrile
3-Cyano-4-picoline
3-Cyano-4-methylpyridine
4-Methylnicotinonitrile
4-Methyl-3-cyanopyridine
NSC 19882
Identifiers:
SMILES:
Cc1ccncc1C#N
InChI:
InChI=1S/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3
Key Properties
Boiling Point
64 °C @ Press: 1-2 Torr
CAS Common Chemistry
Melting Point
45-46 °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 |
| 118.139 g/mol | RDKit | |
| 118.053098192 g/mol | RDKit | |
| Boiling Point | 64 °C @ Press: 1-2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLAPHZHNODDMDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.2616999999999998 | RDKit |
| Molar Refractivity | 33.689 | RDKit |
