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2,3-Dichloropyrazine
CAS: 4858-85-9 | C4H2Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4858-85-9
Molecular Formula:
C4H2Cl2N2
Molecular Weight:
148.98 g/mol
Names and Synonyms:
2,3-Dichloropyrazine
5,6-Dichloropyrazine
2,3-Dichloropyrazine
Pyrazine, 2,3-dichloro-
Identifiers:
SMILES:
Clc1nccnc1Cl
InChI:
InChI=1S/C4H2Cl2N2/c5-3-4(6)8-2-1-7-3/h1-2H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.98 g/mol | Legacy Database |
| cas-boiling-point | 125-130 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=NC=CN=C1Cl None | Legacy Database |
| cas-inchi | InChI=1S/C4H2Cl2N2/c5-3-4(6)8-2-1-7-3/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=MLCNOCRGSBCAGH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22-24 °C None | Legacy Database |
| cas-name | 2,3-Dichloropyrazine None | Legacy Database |
| LogP | 1.7833999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.98 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.959503424 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 |
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 | 32.052 | RDKit |
