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6-Chloro-2-Pyridinecarbonitrile
CAS: 33252-29-8 | C6H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33252-29-8
Molecular Formula:
C6H3ClN2
Molecular Weight:
138.557 g/mol
Names and Synonyms:
6-Chloro-2-Pyridinecarbonitrile
6-Chloropicolinonitrile
2-Chloropyridine-6-carbonitrile
6-Chloropyridine-2-carbonitrile
2-Chloro-6-cyanopyridine
6-Chloro-2-pyridinecarbonitrile
Picolinonitrile, 6-chloro-
2-Pyridinecarbonitrile, 6-chloro-
Identifiers:
SMILES:
N#Cc1cccc(Cl)n1
InChI:
InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.56 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=NC(Cl)=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=PGZHSVWXFKKCNR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 86-88 °C None | Legacy Database |
| LogP | 1.6066799999999999 | RDKit |
| cas-name | 6-Chloro-2-pyridinecarbonitrile None | Legacy Database |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.961999999999996 | RDKit |
