2-benzyl-4,5-dichloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 79087
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)Cc1ccccc1
• InChI: InChI=1S/C11H8Cl2N2O/c12-9-6-14-15(11(16)10(9)13)7-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: AJHBQZQCDCTOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,5-dichloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-benzyl-4,5-dichloropyridazin-3-one
• Synonyms: 2-benzyl-4,5-dichloro-2,3-dihydropyridazin-3-one; 2-benzyl-4,5-dichloropyridazin-3(2H)-one

Database IDs

• CAS Number: 41933-33-9
• MDL Number: MFCD00067773
• PubChem SID: 162043850
• PubChem CID: 722438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7167478
• LogD (pH = 7.4): 2.7167478
• Log P: 2.7167478
• Molar Refractivity: 65.0528 cm^3
• Polarizability: 24.237923 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%; 95+%