3,6-dichloro-4-(trifluoromethyl)pyridazine

• ChemBase ID: 71450
• Molecular Formular: C5HCl2F3N2
• Molecular Mass: 216.9760496
• Monoisotopic Mass: 215.94688806
• SMILES: c1(c(cc(nn1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1nnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C5HCl2F3N2/c6-3-1-2(5(8,9)10)4(7)12-11-3/h1H
• InChIKey: FCAYXJJTFRBHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-4-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3,6-dichloro-4-(trifluoromethyl)pyridazine
• Synonyms: 3,6-Dichloro-4-(trifluoromethyl)pyridazine

Database IDs

• CAS Number: 1057672-68-0
• MDL Number: MFCD08704310
• PubChem SID: 162037040
• PubChem CID: 46847207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3020957
• LogD (pH = 7.4): 2.3020957
• Log P: 2.3020957
• Molar Refractivity: 41.4703 cm^3
• Polarizability: 14.169515 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%