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

• ChemBase ID: 253277
• Molecular Formular: C11H6ClF3N2
• Molecular Mass: 258.6269496
• Monoisotopic Mass: 258.01716054
• SMILES: c1(C(F)(F)F)cc(nnc1Cl)c1ccccc1
• Canonical SMILES: FC(c1cc(nnc1Cl)c1ccccc1)(F)F
• InChI: InChI=1S/C11H6ClF3N2/c12-10-8(11(13,14)15)6-9(16-17-10)7-4-2-1-3-5-7/h1-6H
• InChIKey: SLQZHZXZZKZBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040687
• PubChem SID: 164309187
• PubChem CID: 10587337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5109484
• LogD (pH = 7.4): 3.5109494
• Log P: 3.5109494
• Molar Refractivity: 60.3684 cm^3
• Polarizability: 22.525545 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%