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

• ChemBase ID: 237655
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: c1(n[nH]c(=O)cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(=O)[nH]n1)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-2-4(11)10-9-3/h1-2H,(H,10,11)
• InChIKey: JREBKHOGWUWIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174607-36-4
• MDL Number: MFCD09754152
• PubChem SID: 164293565
• PubChem CID: 33698298

CALCULATED PROPERTIES

• Acid pKa: 7.9292808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8340021
• LogD (pH = 7.4): 0.73735595
• Log P: 0.83543104
• Molar Refractivity: 31.4476 cm^3
• Polarizability: 10.682174 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%; 95+%