Back to Search
5-Chloro-2-Pyrazinecarboxylic Acid
CAS: 36070-80-1 | C5H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36070-80-1
Molecular Formula:
C5H3ClN2O2
Molecular Mass:
158.54 g/mol
Names and Synonyms:
5-Chloro-2-Pyrazinecarboxylic Acid
2-Pyrazinecarboxylic acid, 5-chloro-
Pyrazinecarboxylic acid, 5-chloro-
5-Chloro-2-pyrazinecarboxylic acid
5-Chloropyrazinoic acid
Identifiers:
SMILES:
O=C(O)c1cnc(Cl)cn1
InChI:
InChI=1S/C5H3ClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
Key Properties
Melting Point
153 °C (decomp)
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 | 158.54 g/mol | CAS Common Chemistry |
| 158.544 g/mol | RDKit | |
| 157.988305016 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=CC(Cl)=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FXJOTWLLDJYKAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C (decomp) | CAS Common Chemistry |
| Name | 5-Chloro-2-pyrazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 0.8281999999999999 | RDKit |
| Molar Refractivity | 34.0013 | RDKit |
