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

• ChemBase ID: 252528
• Molecular Formular: C9H4ClF3N2O
• Molecular Mass: 248.5890696
• Monoisotopic Mass: 247.9964251
• SMILES: c1(C(F)(F)F)cc(nnc1Cl)c1occc1
• Canonical SMILES: Clc1nnc(cc1C(F)(F)F)c1ccco1
• InChI: InChI=1S/C9H4ClF3N2O/c10-8-5(9(11,12)13)4-6(14-15-8)7-2-1-3-16-7/h1-4H
• InChIKey: BAHPUWVJCYABSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040690
• PubChem SID: 164308438
• PubChem CID: 16228743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.571196
• LogD (pH = 7.4): 2.571196
• Log P: 2.571196
• Molar Refractivity: 52.7593 cm^3
• Polarizability: 19.616497 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%