6-(3-chlorophenyl)pyridazin-3-ol

• ChemBase ID: 114182
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1nc(ccc1c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(nn1)O
• InChI: InChI=1S/C10H7ClN2O/c11-8-3-1-2-7(6-8)9-4-5-10(14)13-12-9/h1-6H,(H,13,14)
• InChIKey: YRWWFLYKKZTALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(3-chlorophenyl)pyridazin-3-ol
• Synonyms: 6-(3-chlorophenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652673
• PubChem SID: 162100589
• PubChem CID: 13092620

CALCULATED PROPERTIES

• Acid pKa: 8.450644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7033117
• LogD (pH = 7.4): 2.6673071
• Log P: 2.703816
• Molar Refractivity: 55.6278 cm^3
• Polarizability: 21.962782 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.559

Product Information

• Purity: 95+%