1-benzofuran-3-carbonitrile

• ChemBase ID: 274371
• Molecular Formular: C9H5NO
• Molecular Mass: 143.1421
• Monoisotopic Mass: 143.03711379
• SMILES: c1(coc2c1cccc2)C#N
• Canonical SMILES: N#Cc1coc2c1cccc2
• InChI: InChI=1S/C9H5NO/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H
• InChIKey: VLLADTXGBAUFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-carbonitrile
• IUPAC Traditional name: 1-benzofuran-3-carbonitrile
• Synonyms: 1-benzofuran-3-carbonitrile

Database IDs

• MDL Number: MFCD00810098
• PubChem SID: 164330281
• PubChem CID: 15743085

CALCULATED PROPERTIES

• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9884654
• LogD (pH = 7.4): 1.9884654
• Log P: 1.9884654
• Molar Refractivity: 40.6207 cm^3
• Polarizability: 16.564453 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.135

Product Information

• Purity: 95%