2-fluoro-3-(furan-2-yl)-3-oxopropanenitrile

• ChemBase ID: 54382
• Molecular Formular: C7H4FNO2
• Molecular Mass: 153.1105632
• Monoisotopic Mass: 153.02260659
• SMILES: C(=O)(c1occc1)C(C#N)F
• Canonical SMILES: N#CC(C(=O)c1ccco1)F
• InChI: InChI=1S/C7H4FNO2/c8-5(4-9)7(10)6-2-1-3-11-6/h1-3,5H
• InChIKey: RNZYZZJSUQXGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(furan-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-fluoro-3-(furan-2-yl)-3-oxopropanenitrile
• Synonyms: 2-Fluoro-3-(furan-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD18426520
• PubChem SID: 162059145
• PubChem CID: 53396391

CALCULATED PROPERTIES

• Acid pKa: 12.2068405
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7172505
• LogD (pH = 7.4): 0.71724385
• Log P: 0.7172506
• Molar Refractivity: 33.8212 cm^3
• Polarizability: 12.520837 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%