5-chloro-6-(3-chlorophenyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 15511
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: c1(=O)cc(c(nn1C)c1cc(ccc1)Cl)Cl
• Canonical SMILES: Clc1cccc(c1)c1nn(C)c(=O)cc1Cl
• InChI: InChI=1S/C11H8Cl2N2O/c1-15-10(16)6-9(13)11(14-15)7-3-2-4-8(12)5-7/h2-6H,1H3
• InChIKey: VMVNHTWTVARXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3-chlorophenyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-chloro-6-(3-chlorophenyl)-2-methylpyridazin-3-one
• Synonyms: 5-Chloro-6-(3-chlorophenyl)-2-methylpyridazin-3(2H)-one

Database IDs

• CAS Number: 849021-00-7
• MDL Number: MFCD06800420
• PubChem SID: 160978818
• PubChem CID: 6991939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.848389
• LogD (pH = 7.4): 2.848389
• Log P: 2.848389
• Molar Refractivity: 65.1962 cm^3
• Polarizability: 24.24693 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%