5-chloro-6-(3-chlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 61436
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: [nH]1c(=O)cc(Cl)c(n1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1n[nH]c(=O)cc1Cl
• InChI: InChI=1S/C10H6Cl2N2O/c11-7-3-1-2-6(4-7)10-8(12)5-9(15)13-14-10/h1-5H,(H,13,15)
• InChIKey: UQAHTZKJQBMATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3-chlorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-chloro-6-(3-chlorophenyl)-2H-pyridazin-3-one
• Synonyms: 5-Chloro-6-(3-chlorophenyl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 886497-43-4
• MDL Number: MFCD06245503
• PubChem SID: 162027177
• PubChem CID: 2760961

CALCULATED PROPERTIES

• Acid pKa: 9.233022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6246417
• LogD (pH = 7.4): 2.619107
• Log P: 2.624713
• Molar Refractivity: 60.2995 cm^3
• Polarizability: 22.420061 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false