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4-Chloro-2-Cyanopyridine
CAS: 19235-89-3 | C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19235-89-3
Molecular Formula:
C6H3ClN2
Molecular Weight:
138.557 g/mol
Names and Synonyms:
4-Chloro-2-Cyanopyridine
4-Chloro-pyridine-2-carbonitrile
4-Chloro-2-pyridinecarbonitrile
2-Pyridinecarbonitrile, 4-chloro-
4-Chloro-2-cyanopyridine
2-Cyano-4-chloropyridine
4-Chloropicolinonitrile
Picolinonitrile, 4-chloro-
Identifiers:
SMILES:
N#Cc1cc(Cl)ccn1
InChI:
InChI=1S/C6H3ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.557 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.998475776 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6066799999999997 | RDKit |
| molecular_mass | 138.56 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NC=CC(Cl)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H3ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=DYEZRXLVZMZHQT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107.5-108 °C None | Legacy Database |
| cas-name | 4-Chloro-2-cyanopyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.962 | RDKit |
