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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 Weight:
128.562 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.43842 | RDKit |
molecular_mass | 128.56 g/mol | Legacy Database |
cas-boiling-point | 78 °C @ Press: 25 Torr None | Legacy Database |
cas-canonical-smile | ClC1=NC=CN=C1C None | Legacy Database |
cas-inchi | InChI=1S/C5H5ClN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=WZHWPZQQPWKEAV-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2-Chloro-3-methylpyrazine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.778999999999993 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 128.562 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 128.01412584 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |