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3-Chloro-2,5-Dimethylpyrazine
CAS: 95-89-6 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-89-6
Molecular Formula:
C6H7ClN2
Molecular Weight:
142.589 g/mol
Names and Synonyms:
3-Chloro-2,5-Dimethylpyrazine
Pyrazine, 3-chloro-2,5-dimethyl-
3-Chloro-2,5-dimethylpyrazine
2-Chloro-3,6-dimethylpyrazine
NSC 40820
Identifiers:
SMILES:
Cc1cnc(C)c(Cl)n1
InChI:
InChI=1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.59 g/mol | Legacy Database |
| cas-boiling-point | 66-69 °C None | Legacy Database |
| cas-canonical-smile | ClC1=NC(=CN=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7ClN2/c1-4-3-8-5(2)6(7)9-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NNBALVIZMGWZHS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloro-2,5-dimethylpyrazine None | Legacy Database |
| LogP | 1.74684 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.589 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.029775904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.516000000000005 | RDKit |
