3-(furan-3-yl)-3-oxopropanenitrile

• ChemBase ID: 43962
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: c1(ccoc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cocc1
• InChI: InChI=1S/C7H5NO2/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
• InChIKey: RHKYZLXNMLUVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(furan-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(3-Furyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 96220-13-2
• MDL Number: MFCD09944265
• PubChem SID: 162048725
• PubChem CID: 13861124

CALCULATED PROPERTIES

• Acid pKa: 12.166087
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6213161
• LogD (pH = 7.4): 0.62130874
• Log P: 0.6213162
• Molar Refractivity: 34.2976 cm^3
• Polarizability: 12.671341 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%