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6-Chloronicotinonitrile
CAS: 33252-28-7 | C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33252-28-7
Molecular Formula:
C6H3ClN2
Molecular Mass:
138.56 g/mol
Names and Synonyms:
6-Chloronicotinonitrile
3-Pyridinecarbonitrile, 6-chloro-
Nicotinonitrile, 6-chloro-
6-Chloro-3-pyridinecarbonitrile
2-Chloro-5-cyanopyridine
6-Chloronicotinonitrile
2-Chloro-5-pyridinecarbonitrile
6-Chloro-3-cyanopyridine
5-Cyano-2-chloropyridine
6-Chloronicotinitrile
6-Chloropyridin-3-nitrile
6-Chloropyridin-3-carbonitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)nc1
InChI:
InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
Key Properties
Melting Point
115 °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 | 138.56 g/mol | CAS Common Chemistry |
| 138.55700000000002 g/mol | RDKit | |
| 137.998475776 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=ORIQLMBUPMABDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 6-Chloronicotinonitrile | 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 | 1.6066799999999999 | RDKit |
| Molar Refractivity | 33.961999999999996 | RDKit |
