6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 253276
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: c1(cc(n[nH]c1=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1cc(n[nH]c1=O)c1ccccc1)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-6-9(15-16-10(8)17)7-4-2-1-3-5-7/h1-6H,(H,16,17)
• InChIKey: UHVAXGANCIBPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-phenyl-4-(trifluoromethyl)-2H-pyridazin-3-one
• Synonyms: 6-phenyl-4-(trifluoromethyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD08447539
• PubChem SID: 164309186
• PubChem CID: 10610059

CALCULATED PROPERTIES

• Acid pKa: 7.8544793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1181633
• LogD (pH = 7.4): 2.0062025
• Log P: 2.1198602
• Molar Refractivity: 55.993 cm^3
• Polarizability: 19.862864 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%