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6-Chloro-2-Pyrazinecarbonitrile
CAS: 6863-74-7 | C5H2ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6863-74-7
Molecular Formula:
C5H2ClN3
Molecular Weight:
139.545 g/mol
Names and Synonyms:
6-Chloro-2-Pyrazinecarbonitrile
6-Cyano-2-chloropyrazine
2-Chloro-6-pyrazinecarbonitrile
2-Chloro-6-cyanopyrazine
6-Chloro-2-cyanopyrazine
2-Cyano-6-chloropyrazine
6-Chloro-2-pyrazinecarbonitrile
Pyrazinecarbonitrile, 6-chloro-
2-Pyrazinecarbonitrile, 6-chloro-
Identifiers:
SMILES:
N#Cc1cncc(Cl)n1
InChI:
InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.545 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.993724744 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 49.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.00168 | RDKit |
| molecular_mass | 139.55 g/mol | Legacy Database |
| cas-boiling-point | 100-102 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=NC(Cl)=CN=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H None | Legacy Database |
| cas-inchi-key | InChIKey=CZPOFSDHJNNWQL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 24-26 °C None | Legacy Database |
| cas-name | 6-Chloro-2-pyrazinecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.756999999999998 | RDKit |
