4,5-dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 79155
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: n1(c2ccc(cc2)C)c(=O)c(c(Cl)cn1)Cl
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C11H8Cl2N2O/c1-7-2-4-8(5-3-7)15-11(16)10(13)9(12)6-14-15/h2-6H,1H3
• InChIKey: OWPCMQKRJFNLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(4-methylphenyl)pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 33098-21-4
• MDL Number: MFCD00135290
• PubChem SID: 162043918
• PubChem CID: 2774757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1636546
• LogD (pH = 7.4): 3.1636546
• Log P: 3.1636546
• Molar Refractivity: 65.259 cm^3
• Polarizability: 24.147694 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%