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2-Chloro-3-Cyanopyridine
CAS: 6602-54-6 | C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6602-54-6
Molecular Formula:
C6H3ClN2
Molecular Mass:
138.56 g/mol
Names and Synonyms:
2-Chloro-3-Cyanopyridine
3-Pyridinecarbonitrile, 2-chloro-
Nicotinonitrile, 2-chloro-
2-Chloro-3-pyridinecarbonitrile
2-Chloro-3-cyanopyridine
2-Chloronicotinonitrile
3-Cyano-2-chloropyridine
NSC 73287
Identifiers:
SMILES:
N#Cc1cccnc1Cl
InChI:
InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
Key Properties
Melting Point
103-105 °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 | |
| Canonical SMILES | N#CC1=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JAUPUQRPBNDMDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-105 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-cyanopyridine | 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 | 33.962 | RDKit |
