4-[(5-formylfuran-2-yl)methoxy]benzonitrile

• ChemBase ID: 25872
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: o1c(ccc1COc1ccc(C#N)cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1)C#N
• InChI: InChI=1S/C13H9NO3/c14-7-10-1-3-11(4-2-10)16-9-13-6-5-12(8-15)17-13/h1-6,8H,9H2
• InChIKey: OPICANRJCDTIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-formylfuran-2-yl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(5-formylfuran-2-yl)methoxy]benzonitrile
• Synonyms: 4-[(5-formylfuran-2-yl)methoxy]benzonitrile; 4-[(5-Formyl-2-furyl)methoxy]benzonitrile

Database IDs

• MDL Number: MFCD02090905
• PubChem SID: 160989179
• PubChem CID: 5121784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.088894
• LogD (pH = 7.4): 2.088894
• Log P: 2.088894
• Molar Refractivity: 61.7078 cm^3
• Polarizability: 23.047224 Å^3
• Polar Surface Area: 63.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%