3-bromo-6-(trifluoromethyl)pyridazine

• ChemBase ID: 243032
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: C(c1nnc(cc1)Br)(F)(F)F
• Canonical SMILES: FC(c1ccc(nn1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-4-2-1-3(10-11-4)5(7,8)9/h1-2H
• InChIKey: WCBUSZLXHSFLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3-bromo-6-(trifluoromethyl)pyridazine
• Synonyms: 3-bromo-6-(trifluoromethyl)pyridazine

Database IDs

• MDL Number: MFCD14702751
• PubChem SID: 164298942
• PubChem CID: 22915376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0137768
• LogD (pH = 7.4): 2.0137768
• Log P: 2.0137768
• Molar Refractivity: 37.8311 cm^3
• Polarizability: 13.299346 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%