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2-Pyrazinecarbonyl Chloride
CAS: 19847-10-0 | C5H3ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19847-10-0
Molecular Formula:
C5H3ClN2O
Molecular Mass:
142.55 g/mol
Names and Synonyms:
2-Pyrazinecarbonyl Chloride
2-Pyrazinecarbonyl chloride
Pyrazinecarbonyl chloride
Pyrazinoyl chloride
Pyrazine-2-carboxylic acid chloride
Pyrazinoic acid chloride
Identifiers:
SMILES:
O=C(Cl)c1cnccn1
InChI:
InChI=1S/C5H3ClN2O/c6-5(9)4-3-7-1-2-8-4/h1-3H
Key Properties
Melting Point
59-61 °C
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 | 142.55 g/mol | CAS Common Chemistry |
| 142.545 g/mol | RDKit | |
| 141.993390396 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=NC=CN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O/c6-5(9)4-3-7-1-2-8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=TXJKATOSKLUITR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 0.8555999999999999 | RDKit |
| Molar Refractivity | 32.2155 | RDKit |
