6-[3-(trifluoromethyl)phenyl]pyridazin-3-ol

• ChemBase ID: 114198
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: C(c1cc(c2nnc(cc2)O)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(nn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-3-1-2-7(6-8)9-4-5-10(17)16-15-9/h1-6H,(H,16,17)
• InChIKey: XNYLGZGSUSLBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(trifluoromethyl)phenyl]pyridazin-3-ol
• IUPAC Traditional name: 6-[3-(trifluoromethyl)phenyl]pyridazin-3-ol
• Synonyms: 6-[3-(trifluoromethyl)phenyl]pyridazin-3-ol

Database IDs

• MDL Number: MFCD14707062
• PubChem SID: 162100654
• PubChem CID: 12449541

CALCULATED PROPERTIES

• Acid pKa: 8.45728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9771216
• LogD (pH = 7.4): 2.941641
• Log P: 2.97762
• Molar Refractivity: 56.7967 cm^3
• Polarizability: 21.1593 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.90176

Product Information

• Purity: 95+%