4,5-dichloro-2-[(2-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 94810
• Molecular Formular: C11H7Cl2FN2O
• Molecular Mass: 273.0904832
• Monoisotopic Mass: 271.99194643
• SMILES: Fc1c(cccc1)Cn1ncc(c(c1=O)Cl)Cl
• Canonical SMILES: Fc1ccccc1Cn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C11H7Cl2FN2O/c12-8-5-15-16(11(17)10(8)13)6-7-3-1-2-4-9(7)14/h1-5H,6H2
• InChIKey: KXXLLZDAGSQFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[(2-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[(2-fluorophenyl)methyl]pyridazin-3-one
• Synonyms: 4,5-Dichloro-2-(2-fluorobenzyl)pyridazine-3(2H)-one 97%

Database IDs

• CAS Number: 175135-46-3
• MDL Number: MFCD00067775
• PubChem SID: 162081464
• PubChem CID: 2736823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8594496
• LogD (pH = 7.4): 2.8594496
• Log P: 2.8594496
• Molar Refractivity: 65.2692 cm^3
• Polarizability: 24.012815 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant