1-benzofuran-2-carbonitrile

• ChemBase ID: 66669
• Molecular Formular: C9H5NO
• Molecular Mass: 143.1421
• Monoisotopic Mass: 143.03711379
• SMILES: o1c(cc2c1cccc2)C#N
• Canonical SMILES: N#Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C9H5NO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H
• InChIKey: ZQGAXHXHVKVERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-carbonitrile
• IUPAC Traditional name: 1-benzofuran-2-carbonitrile
• Synonyms: 1-Benzofuran-2-carbonitrile

Database IDs

• CAS Number: 41717-32-2
• MDL Number: MFCD01659779
• PubChem SID: 162032406
• PubChem CID: 38950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9084666
• LogD (pH = 7.4): 1.9084666
• Log P: 1.9084666
• Molar Refractivity: 40.4982 cm^3
• Polarizability: 16.566484 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.135

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%