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Molecule
6-Chloro-2-Pyrazinecarbonitrile
CAS: 6863-74-7 · C5H2ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6863-74-7
- Molecular Formula
- C5H2ClN3
- Molecular Mass
- 139.55 g/mol
Identifiers
CAS Registry Number
6863-74-7
SMILES
N#Cc1cncc(Cl)n1
InChI Key
CZPOFSDHJNNWQL-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H
Names and Synonyms
- 6-Chloro-2-Pyrazinecarbonitrile Systematic Name
- 2-Pyrazinecarbonitrile, 6-chloro- Synonym
- Pyrazinecarbonitrile, 6-chloro- Synonym
- 6-Chloro-2-pyrazinecarbonitrile Synonym
- 2-Cyano-6-chloropyrazine Synonym
- 6-Chloro-2-cyanopyrazine Synonym
- 2-Chloro-6-cyanopyrazine Synonym
- 2-Chloro-6-pyrazinecarbonitrile Synonym
- 6-Cyano-2-chloropyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.55 g/mol | CAS Common Chemistry |
| 139.545 g/mol | RDKit | |
| 139.542 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NC(Cl)=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClN3/c6-5-3-8-2-4(1-7)9-5/h2-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CZPOFSDHJNNWQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-26 °C | CAS Common Chemistry |
| Name | 6-Chloro-2-pyrazinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 1.00168 | RDKit |
| 1.0017 | RDKit | |
| Molar Refractivity | 31.756999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.993724744 g/mol | RDKit |
| Boiling Point | 100-102 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2ClN3.
