5-(hydroxymethyl)furan-2-carbonitrile

• ChemBase ID: 806440
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: o1c(ccc1CO)C#N
• Canonical SMILES: OCc1ccc(o1)C#N
• InChI: InChI=1S/C6H5NO2/c7-3-5-1-2-6(4-8)9-5/h1-2,8H,4H2
• InChIKey: XAOLIZQQNMUXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(hydroxymethyl)furan-2-carbonitrile
• Synonyms: 5-(HYDROXYMETHYL)FURAN-2-CARBONITRILE

Database IDs

• CAS Number: 89149-70-2

CALCULATED PROPERTIES

• Acid pKa: 13.663788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04224
• LogD (pH = 7.4): 0.042239767
• Log P: 0.042240005
• Molar Refractivity: 30.8639 cm^3
• Polarizability: 11.540765 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%