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Molecule
2-Chloro-3-Methylpyrazine
CAS: 95-58-9 · C5H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-58-9
- Molecular Formula
- C5H5ClN2
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
95-58-9
SMILES
Cc1nccnc1Cl
InChI Key
WZHWPZQQPWKEAV-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3
Names and Synonyms
- 2-Chloro-3-Methylpyrazine Synonym
- Pyrazine, 2-chloro-3-methyl- Synonym
- 2-Chloro-3-methylpyrazine Synonym
- 2-Methyl-3-chloropyrazine Synonym
- NSC 41093 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.562 g/mol | RDKit | |
| 128.559 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZHWPZQQPWKEAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-3-methylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.43842 | RDKit |
| 1.4384 | RDKit | |
| Molar Refractivity | 31.778999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 128.01412584 g/mol | RDKit |
| Boiling Point | 78 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 128.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2.
