5-chloro-6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 15010
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: c1(=O)cc(c(n[nH]1)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=O)cc1Cl
• InChI: InChI=1S/C10H6Cl2N2O/c11-7-3-1-6(2-4-7)10-8(12)5-9(15)13-14-10/h1-5H,(H,13,15)
• InChIKey: CVLPGZYFWNLWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(4-chlorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-chloro-6-(4-chlorophenyl)-2H-pyridazin-3-one
• Synonyms: 5-Chloro-6-(4-chlorophenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD06245502
• PubChem SID: 160978317
• PubChem CID: 2760960

CALCULATED PROPERTIES

• Acid pKa: 9.2333765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.624642
• LogD (pH = 7.4): 2.6191115
• Log P: 2.624713
• Molar Refractivity: 60.2995 cm^3
• Polarizability: 22.421146 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C

Safety Information

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

Product Information

• Purity: 98%