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

• ChemBase ID: 7089
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: c1(cc(oc1C(F)(F)F)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C9H6F3NO2/c1-5-4-6(7(14)2-3-13)8(15-5)9(10,11)12/h4H,2H2,1H3
• InChIKey: FJIIDKSIRKJEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-oxopropanenitrile
• Synonyms: 5-Methyl-2-(trifluoromethyl)furo-3-ylacetonitrile; 3-(Cyanoacetyl)-5-methyl-2-(trifluoromethyl)furan; 5-Methyl-2-(trifluoromethyl)fur-3-oylacetonitrile 97%

Database IDs

• CAS Number: 175276-72-9
• MDL Number: MFCD00277690
• PubChem SID: 160970396
• PubChem CID: 2775642

CALCULATED PROPERTIES

• Acid pKa: 11.661689
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6187268
• LogD (pH = 7.4): 1.6187034
• Log P: 1.6187271
• Molar Refractivity: 45.2985 cm^3
• Polarizability: 15.878209 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: false