6-(3-chloro-4-fluorophenyl)pyridazin-3-ol

• ChemBase ID: 114208
• Molecular Formular: C10H6ClFN2O
• Molecular Mass: 224.6188432
• Monoisotopic Mass: 224.01526872
• SMILES: n1nc(ccc1c1cc(c(cc1)F)Cl)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H6ClFN2O/c11-7-5-6(1-2-8(7)12)9-3-4-10(15)14-13-9/h1-5H,(H,14,15)
• InChIKey: KRLDXKPZBLMJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chloro-4-fluorophenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(3-chloro-4-fluorophenyl)pyridazin-3-ol
• Synonyms: 6-(3-chloro-4-fluorophenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD21091632
• PubChem SID: 162099412
• PubChem CID: 21406333

CALCULATED PROPERTIES

• Acid pKa: 8.477293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8460383
• LogD (pH = 7.4): 2.8120937
• Log P: 2.846518
• Molar Refractivity: 55.8442 cm^3
• Polarizability: 21.678986 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.71

Product Information

• Purity: 95%