2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile

• ChemBase ID: 261464
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: N#CCc1cc2c(OCC2)cc1
• Canonical SMILES: N#CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C10H9NO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-4,6H2
• InChIKey: XMZGPMWFOOVMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
• Synonyms: 2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile

Database IDs

• MDL Number: MFCD09740690
• PubChem SID: 164317374
• PubChem CID: 10986528

CALCULATED PROPERTIES

• Acid pKa: 14.348217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5511602
• LogD (pH = 7.4): 1.5511602
• Log P: 1.5511602
• Molar Refractivity: 46.1177 cm^3
• Polarizability: 17.398312 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%