4,5-dichloro-2-(2,4-dichlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 79229
• Molecular Formular: C10H4Cl4N2O
• Molecular Mass: 309.96356
• Monoisotopic Mass: 307.90777348
• SMILES: n1(c2c(cc(cc2)Cl)Cl)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C10H4Cl4N2O/c11-5-1-2-8(6(12)3-5)16-10(17)9(14)7(13)4-15-16/h1-4H
• InChIKey: MBOSIQQMKNDSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24725-65-3
• MDL Number: MFCD00067823
• PubChem SID: 162043992
• PubChem CID: 2774866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8583224
• LogD (pH = 7.4): 3.8583224
• Log P: 3.8583224
• Molar Refractivity: 69.8274 cm^3
• Polarizability: 26.321321 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 3.478

Product Information

• Purity: 95%; 97%