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Molecule
3-Chloro-6-(Trifluoromethyl)Pyridazine
CAS: 258506-68-2 · C5H2ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 258506-68-2
- Molecular Formula
- C5H2ClF3N2
- Molecular Mass
- 182.53 g/mol
Identifiers
CAS Registry Number
258506-68-2
SMILES
FC(F)(F)c1ccc(Cl)nn1
InChI Key
AZNKQIFEMQHORS-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClF3N2/c6-4-2-1-3(10-11-4)5(7,8)9/h1-2H
Names and Synonyms
- 3-Chloro-6-(Trifluoromethyl)Pyridazine Synonym
- Pyridazine, 3-chloro-6-(trifluoromethyl)- Synonym
- 3-Chloro-6-(trifluoromethyl)pyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.53 g/mol | CAS Common Chemistry |
| 182.53199999999998 g/mol | RDKit | |
| 182.532 g/mol | RDKit | |
| 182.529 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClF3N2/c6-4-2-1-3(10-11-4)5(7,8)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=AZNKQIFEMQHORS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-96 °C | CAS Common Chemistry |
| Name | 3-Chloro-6-(trifluoromethyl)pyridazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.1488000000000005 | RDKit |
| 2.1488 | RDKit | |
| Molar Refractivity | 32.044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 181.985860404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 182.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2ClF3N2.
