1-benzofuran-5-carbonitrile

• ChemBase ID: 101089
• Molecular Formular: C9H5NO
• Molecular Mass: 143.1421
• Monoisotopic Mass: 143.03711379
• SMILES: N#Cc1cc2c(occ2)cc1
• Canonical SMILES: N#Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
• InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-5-carbonitrile
• IUPAC Traditional name: 1-benzofuran-5-carbonitrile
• Synonyms: 1-benzofuran-5-carbonitrile; Benzofuran-5-carbonitrile

Database IDs

• CAS Number: 79002-39-4
• MDL Number: MFCD05664402
• PubChem SID: 162088878
• PubChem CID: 2795184

CALCULATED PROPERTIES

• 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: 16.557093 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%