2-[1-(furan-2-yl)ethylidene]propanedinitrile

• ChemBase ID: 42412
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: o1c(ccc1)C(=C(C#N)C#N)C
• Canonical SMILES: N#CC(=C(c1ccco1)C)C#N
• InChI: InChI=1S/C9H6N2O/c1-7(8(5-10)6-11)9-3-2-4-12-9/h2-4H,1H3
• InChIKey: XTCKEDGNRUKLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-yl)ethylidene]propanedinitrile
• IUPAC Traditional name: 2-[1-(furan-2-yl)ethylidene]propanedinitrile
• Synonyms: 2-[1-(2-Furyl)ethylidene]malononitrile

Database IDs

• CAS Number: 62737-71-7
• MDL Number: MFCD01570319
• PubChem SID: 162047175
• PubChem CID: 594082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5322016
• LogD (pH = 7.4): 1.5322016
• Log P: 1.5322016
• Molar Refractivity: 43.7657 cm^3
• Polarizability: 15.928838 Å^3
• Polar Surface Area: 60.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89 °C; 86-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%