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

• ChemBase ID: 94492
• Molecular Formular: C10H4Cl3FN2O
• Molecular Mass: 293.5089632
• Monoisotopic Mass: 291.93732402
• SMILES: Fc1c(cc(cc1)n1ncc(c(c1=O)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1F)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C10H4Cl3FN2O/c11-6-3-5(1-2-8(6)14)16-10(17)9(13)7(12)4-15-16/h1-4H
• InChIKey: DPDKBLILZSKEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(3-chloro-4-fluorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(3-chloro-4-fluorophenyl)pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(3-chloro-4-fluorophenyl)-2,3-dihydropyridazin-3-one; 2-(3-Chloro-4-fluorophenyl)-4,5-dichloropyridazine-3(2H)-one 97%

Database IDs

• CAS Number: 72396-65-7
• MDL Number: MFCD00067783
• PubChem SID: 162081146
• PubChem CID: 2736572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3969798
• LogD (pH = 7.4): 3.3969798
• Log P: 3.3969798
• Molar Refractivity: 65.239 cm^3
• Polarizability: 24.183748 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%