2-[5-methyl-2-(trifluoromethyl)furan-3-yl]acetonitrile

• ChemBase ID: 796450
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(C#N)c1c(oc(c1)C)C(F)(F)F
• Canonical SMILES: N#CCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C8H6F3NO/c1-5-4-6(2-3-12)7(13-5)8(9,10)11/h4H,2H2,1H3
• InChIKey: NPZNEUBZPCSAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(trifluoromethyl)furan-3-yl]acetonitrile
• IUPAC Traditional name: 2-[5-methyl-2-(trifluoromethyl)furan-3-yl]acetonitrile
• Synonyms: 2-(5-Methyl-2-(trifluoroMethyl)furan-3-yl)acetonitrile

Database IDs

• CAS Number: 175276-72-9

CALCULATED PROPERTIES

• Acid pKa: 10.814848
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8065974
• LogD (pH = 7.4): 1.8064325
• Log P: 1.8065994
• Molar Refractivity: 39.8592 cm^3
• Polarizability: 13.890839 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%