6-(trifluoromethyl)pyridazin-3-ol

• ChemBase ID: 813841
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: n1nc(ccc1C(F)(F)F)O
• Canonical SMILES: FC(c1ccc(nn1)O)(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)pyridazin-3-ol
• IUPAC Traditional name: 6-(trifluoromethyl)pyridazin-3-ol
• Synonyms: 6-(trifluoromethyl)pyridazin-3-ol

Database IDs

• CAS Number: 174607-36-4

CALCULATED PROPERTIES

• Acid pKa: 7.501121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3261466
• LogD (pH = 7.4): 1.0819231
• Log P: 1.3303945
• Molar Refractivity: 31.6605 cm^3
• Polarizability: 10.741685 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%