3-chloro-6-(3-fluorophenyl)-4-methylpyridazine

• ChemBase ID: 283303
• Molecular Formular: C11H8ClFN2
• Molecular Mass: 222.6460232
• Monoisotopic Mass: 222.03600417
• SMILES: n1nc(cc(c1Cl)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(c(c1)C)Cl
• InChI: InChI=1S/C11H8ClFN2/c1-7-5-10(14-15-11(7)12)8-3-2-4-9(13)6-8/h2-6H,1H3
• InChIKey: GKNOVWBMNBNTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(3-fluorophenyl)-4-methylpyridazine
• IUPAC Traditional name: 3-chloro-6-(3-fluorophenyl)-4-methylpyridazine
• Synonyms: 3-chloro-6-(3-fluorophenyl)-4-methylpyridazine

Database IDs

• MDL Number: MFCD20501975
• PubChem SID: 180668834
• PubChem CID: 54595715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2891953
• LogD (pH = 7.4): 3.289224
• Log P: 3.2892244
• Molar Refractivity: 59.6523 cm^3
• Polarizability: 22.854647 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.023

Product Information

• Purity: 95%