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6-Chloro-3-Pyridazinecarboxylic Acid
CAS: 5096-73-1 | C5H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5096-73-1
Molecular Formula:
C5H3ClN2O2
Molecular Mass:
158.54 g/mol
Names and Synonyms:
6-Chloro-3-Pyridazinecarboxylic Acid
3-Pyridazinecarboxylic acid, 6-chloro-
6-Chloro-3-pyridazinecarboxylic acid
3-Chloropyridazine-6-carboxylic acid
6-Chloropyridazine-3-formic acid
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)nn1
InChI:
InChI=1S/C5H3ClN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10)
Key Properties
Melting Point
146 °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 | 158.54 g/mol | CAS Common Chemistry |
| 158.54399999999998 g/mol | RDKit | |
| 157.988305016 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HHGZQZULOHYEOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 6-Chloro-3-pyridazinecarboxylic 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 | 0.8281999999999998 | RDKit |
| Molar Refractivity | 34.0013 | RDKit |
