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5-Chloro-2-Pyridinecarbonitrile
CAS: 89809-64-3 | C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89809-64-3
Molecular Formula:
C6H3ClN2
Molecular Mass:
138.56 g/mol
Names and Synonyms:
5-Chloro-2-Pyridinecarbonitrile
2-Pyridinecarbonitrile, 5-chloro-
5-Chloro-2-pyridinecarbonitrile
2-Cyano-5-chloropyridine
5-Chloro-2-cyanopyridine
5-Chloropicolinonitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)cn1
InChI:
InChI=1S/C6H3ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
Key Properties
Boiling Point
110 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
83-84 °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 |
| 138.557 g/mol | RDKit | |
| 137.998475776 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=NC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H | CAS Common Chemistry |
| InChI Key | InChIKey=WTHODOKFSYPTKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-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 | 1.6066799999999999 | RDKit |
| Molar Refractivity | 33.961999999999996 | RDKit |
