4-(6-chloropyridazin-3-yl)phenol

• ChemBase ID: 77531
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1nc(ccc1c1ccc(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H7ClN2O/c11-10-6-5-9(12-13-10)7-1-3-8(14)4-2-7/h1-6,14H
• InChIKey: JSUYLPCPJZSZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyridazin-3-yl)phenol
• IUPAC Traditional name: 4-(6-chloropyridazin-3-yl)phenol
• Synonyms: 3-Chloro-6-(4-hydroxyphenyl)pyridazine

Database IDs

• CAS Number: 99708-46-0
• MDL Number: MFCD06801348
• PubChem SID: 162042403
• PubChem CID: 13573463

CALCULATED PROPERTIES

• Acid pKa: 9.439987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3294828
• LogD (pH = 7.4): 2.3256178
• Log P: 2.3295357
• Molar Refractivity: 56.3756 cm^3
• Polarizability: 22.03726 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant