3-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridazine

• ChemBase ID: 280102
• Molecular Formular: C9H4ClF3N2S
• Molecular Mass: 264.6546696
• Monoisotopic Mass: 263.97358148
• SMILES: c1(C(F)(F)F)cc(nnc1Cl)c1sccc1
• Canonical SMILES: Clc1nnc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C9H4ClF3N2S/c10-8-5(9(11,12)13)4-6(14-15-8)7-2-1-3-16-7/h1-4H
• InChIKey: ZTUUHGNBFYQYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridazine
• Synonyms: 3-chloro-6-thien-2-yl-4-(trifluoromethyl)pyridazine

Database IDs

• MDL Number: MFCD09040691
• PubChem SID: 180665633
• PubChem CID: 16228744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2880974
• LogD (pH = 7.4): 3.2880974
• Log P: 3.2880974
• Molar Refractivity: 57.2583 cm^3
• Polarizability: 21.364706 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%