4-(furan-2-yl)-4-oxobutanenitrile

• ChemBase ID: 235783
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1(occc1)C(=O)CCC#N
• Canonical SMILES: N#CCCC(=O)c1ccco1
• InChI: InChI=1S/C8H7NO2/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3H2
• InChIKey: LRONFAVNHGEYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-4-oxobutanenitrile
• IUPAC Traditional name: 4-(furan-2-yl)-4-oxobutanenitrile
• Synonyms: 4-(2-furyl)-4-oxobutanenitrile

Database IDs

• CAS Number: 17960-37-1
• MDL Number: MFCD00126351
• PubChem SID: 164291693
• PubChem CID: 2080952

CALCULATED PROPERTIES

• Acid pKa: 12.77669
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47395158
• LogD (pH = 7.4): 0.47394976
• Log P: 0.47395158
• Molar Refractivity: 38.7243 cm^3
• Polarizability: 14.499754 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.283

Product Information

• Purity: 95%