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Molecule
3-Chloro-2,5-Dimethylpyrazine
CAS: 95-89-6 · C6H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-89-6
- Molecular Formula
- C6H7ClN2
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
95-89-6
SMILES
Cc1cnc(C)c(Cl)n1
InChI Key
NNBALVIZMGWZHS-UHFFFAOYSA-N
InChI
InChI=1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3
Names and Synonyms
- 3-Chloro-2,5-Dimethylpyrazine Synonym
- Pyrazine, 3-chloro-2,5-dimethyl- Synonym
- 3-Chloro-2,5-dimethylpyrazine Synonym
- 2-Chloro-3,6-dimethylpyrazine Synonym
- NSC 40820 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.589 g/mol | RDKit | |
| 142.586 g/mol | chempirical lib | |
| Boiling Point | 66-69 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC(=CN=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNBALVIZMGWZHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2,5-dimethylpyrazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.74684 | RDKit |
| 1.7468 | RDKit | |
| Molar Refractivity | 36.516000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 142.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7ClN2.
