5-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 179102
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1(cc(=O)[nH]nc1)C(F)(F)F
• Canonical SMILES: FC(c1cn[nH]c(=O)c1)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-9-2-3/h1-2H,(H,10,11)
• InChIKey: QWZSPFRUVNDATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(trifluoromethyl)-2H-pyridazin-3-one
• Synonyms: 5-(Trifluoromethyl)-2H-pyridazinone; 5-Trifluoromethylpyridazin-3-ol; 5-Trifluoromethyl-2H-pyridazine-3-one

Database IDs

• CAS Number: 244268-34-6
• PubChem SID: 164235012
• PubChem CID: 15510027

CALCULATED PROPERTIES

• Acid pKa: 8.235793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2062986
• LogD (pH = 7.4): 0.15500784
• Log P: 0.20700486
• Molar Refractivity: 31.2505 cm^3
• Polarizability: 10.681816 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 106-108°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T791350

Pyridazinone derivatives are useful as intermediates for preparing compounds having excellent herbicidal activity.

REFERENCES

• Hackler, et al.: J. Agric. Food Chem., 38, 508 (1990)