4,5-dichloropyridazin-3-ol

• ChemBase ID: 101012
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 164.97748
• Monoisotopic Mass: 163.95441805
• SMILES: c1(c(nncc1Cl)O)Cl
• Canonical SMILES: Clc1c(Cl)cnnc1O
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
• InChIKey: VJWXIRQLLGYIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridazin-3-ol
• IUPAC Traditional name: 4,5-dichloropyridazin-3-ol
• Synonyms: 4,5-dichloro-3-pyridazinol; 4,5-Dichloro-pyridazin-3-ol

Database IDs

• CAS Number: 932-22-9
• MDL Number: MFCD00006468
• PubChem SID: 162087865
• PubChem CID: 73247

CALCULATED PROPERTIES

• Acid pKa: 5.734126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0794653
• LogD (pH = 7.4): -0.1497098
• Log P: 1.274785
• Molar Refractivity: 35.6684 cm^3
• Polarizability: 13.20732 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%