4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 9569
• Molecular Formular: C11H6Cl3FN2O
• Molecular Mass: 307.5355432
• Monoisotopic Mass: 305.95297408
• SMILES: c1ccc(c(c1F)Cn1ncc(c(c1=O)Cl)Cl)Cl
• Canonical SMILES: Fc1cccc(c1Cn1ncc(c(c1=O)Cl)Cl)Cl
• InChI: InChI=1S/C11H6Cl3FN2O/c12-7-2-1-3-9(15)6(7)5-17-11(18)10(14)8(13)4-16-17/h1-4H,5H2
• InChIKey: HBPHPFABRZLERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
• Synonyms: 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloro-2,3-dihydro-3-oxopyridazine; 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloropyridazin-3(2H)-one; 2-(2-Chloro-6-fluorobenzyl)-4,5-dichloro-pyridazine-3-(2H)-one

Database IDs

• CAS Number: 175135-45-2
• MDL Number: MFCD00067774
• PubChem SID: 160972876
• PubChem CID: 735798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4634943
• LogD (pH = 7.4): 3.4634943
• Log P: 3.4634943
• Molar Refractivity: 70.074 cm^3
• Polarizability: 25.985674 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false