4,5-dichloro-2-(3-chloro-4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 258219
• Molecular Formular: C11H7Cl3N2O
• Molecular Mass: 289.54508
• Monoisotopic Mass: 287.96239589
• SMILES: c1(=O)n(ncc(c1Cl)Cl)c1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C11H7Cl3N2O/c1-6-2-3-7(4-8(6)12)16-11(17)10(14)9(13)5-15-16/h2-5H,1H3
• InChIKey: KWPFAIJIWYLDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(3-chloro-4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(3-chloro-4-methylphenyl)pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(3-chloro-4-methylphenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD09051293
• PubChem SID: 164314129
• PubChem CID: 16778802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7676992
• LogD (pH = 7.4): 3.7676992
• Log P: 3.7676992
• Molar Refractivity: 70.0638 cm^3
• Polarizability: 26.087675 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%