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

• ChemBase ID: 114249
• Molecular Formular: C10H5Cl2FN2
• Molecular Mass: 243.0645032
• Monoisotopic Mass: 241.98138175
• SMILES: n1nc(ccc1c1cc(c(cc1)F)Cl)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H5Cl2FN2/c11-7-5-6(1-2-8(7)13)9-3-4-10(12)15-14-9/h1-5H
• InChIKey: YTIABLSLZDHADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12143143
• PubChem SID: 162099372
• PubChem CID: 33676242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3798451
• LogD (pH = 7.4): 3.3798475
• Log P: 3.3798475
• Molar Refractivity: 59.4159 cm^3
• Polarizability: 23.025923 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.61

Product Information

• Purity: 95+%