4-(4-methoxyphenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile

• ChemBase ID: 42538
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: C1(=C(COC1=O)c1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)C1=C(C#N)C(=O)OC1
• InChI: InChI=1S/C12H9NO3/c1-15-9-4-2-8(3-5-9)11-7-16-12(14)10(11)6-13/h2-5H,7H2,1H3
• InChIKey: HOOKJRWGDDCCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2,5-dihydrofuran-3-carbonitrile
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxo-5H-furan-3-carbonitrile
• Synonyms: 4-(4-Methoxyphenyl)-2-oxo-2,5-dihydro-3-furancarbonitrile

Database IDs

• MDL Number: MFCD00139243
• PubChem SID: 162047301
• PubChem CID: 2764477

CALCULATED PROPERTIES

• Acid pKa: 14.09886
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7067015
• LogD (pH = 7.4): 1.7067014
• Log P: 1.7067015
• Molar Refractivity: 57.1412 cm^3
• Polarizability: 21.775316 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%