5-chloro-6-(3-chlorophenyl)-3,6-dihydropyridazin-3-one

• ChemBase ID: 15011
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: N1=NC(C(=CC1=O)Cl)c1cccc(c1)Cl
• Canonical SMILES: ClC1=CC(=O)N=NC1c1cccc(c1)Cl
• InChI: InChI=1S/C10H6Cl2N2O/c11-7-3-1-2-6(4-7)10-8(12)5-9(15)13-14-10/h1-5,10H
• InChIKey: MPFNIHFALMDKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3-chlorophenyl)-3,6-dihydropyridazin-3-one
• IUPAC Traditional name: 5-chloro-6-(3-chlorophenyl)-6H-pyridazin-3-one
• Synonyms: 4-Chloro-3-(3-chlorophenyl)-5,6Hpyradazin-6-one

Database IDs

• MDL Number: MFCD06246128
• PubChem SID: 160978318
• PubChem CID: 45074908

CALCULATED PROPERTIES

• Acid pKa: 7.319944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5075326
• LogD (pH = 7.4): 2.1714208
• Log P: 2.5140543
• Molar Refractivity: 58.901 cm^3
• Polarizability: 22.267832 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%