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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 Weight:
138.55700000000002 g/mol
Names and Synonyms:
6-Chloronicotinonitrile
6-Chloropyridin-3-carbonitrile
6-Chloropyridin-3-nitrile
6-Chloronicotinitrile
5-Cyano-2-chloropyridine
6-Chloro-3-cyanopyridine
2-Chloro-5-pyridinecarbonitrile
6-Chloronicotinonitrile
2-Chloro-5-cyanopyridine
6-Chloro-3-pyridinecarbonitrile
Nicotinonitrile, 6-chloro-
3-Pyridinecarbonitrile, 6-chloro-
Identifiers:
SMILES:
N#Cc1ccc(Cl)nc1
InChI:
InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.55700000000002 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 | 1.6066799999999999 | RDKit |
| molecular_mass | 138.56 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CN=C(Cl)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H None | Legacy Database |
| cas-inchi-key | InChIKey=ORIQLMBUPMABDV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115 °C None | Legacy Database |
| cas-name | 6-Chloronicotinonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.961999999999996 | RDKit |
