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2-Chloro-3-Methylpyrazine
CAS: 95-58-9 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-58-9
Molecular Formula:
C5H5ClN2
Molecular Mass:
128.56 g/mol
Names and Synonyms:
2-Chloro-3-Methylpyrazine
Pyrazine, 2-chloro-3-methyl-
2-Chloro-3-methylpyrazine
2-Methyl-3-chloropyrazine
NSC 41093
Identifiers:
SMILES:
Cc1nccnc1Cl
InChI:
InChI=1S/C5H5ClN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3
Key Properties
Boiling Point
78 °C @ Press: 25 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.562 g/mol | RDKit | |
| 128.01412584 g/mol | RDKit | |
| Boiling Point | 78 °C @ Press: 25 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.43842 | RDKit |
| Molar Refractivity | 31.778999999999993 | RDKit |
