2,3-dihydro-1-benzofuran-5-carbonitrile

• ChemBase ID: 74006
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: O1c2c(cc(cc2)C#N)CC1
• Canonical SMILES: N#Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H7NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4H2
• InChIKey: QHTVULDSSWHXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-carbonitrile
• Synonyms: 2,3-dihydro-1-benzofuran-5-carbonitrile; 5-Cyano-2,3-dihydrobenzo[b]furan; 2,3-Dihydrobenzo[b]furan-5-carbonitrile

Database IDs

• MDL Number: MFCD00817052
• PubChem SID: 162038925
• PubChem CID: 2736124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7115593
• LogD (pH = 7.4): 1.7115593
• Log P: 1.7115593
• Molar Refractivity: 41.5524 cm^3
• Polarizability: 15.706596 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 68 - 70°C
• Hydrophobicity(logP): 1.954

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%