3-chloro-6-methyl-4-(trifluoromethyl)pyridazine

• ChemBase ID: 254838
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(C(F)(F)F)c(nnc(c1)C)Cl
• Canonical SMILES: Cc1nnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H4ClF3N2/c1-3-2-4(6(8,9)10)5(7)12-11-3/h2H,1H3
• InChIKey: GQKUOLQXXLHNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040688
• PubChem SID: 164310748
• PubChem CID: 12027514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6092247
• LogD (pH = 7.4): 1.6092438
• Log P: 1.609244
• Molar Refractivity: 40.1957 cm^3
• Polarizability: 13.769581 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%