2-(4-oxo-octahydro-1-benzofuran-2-yl)acetonitrile

• ChemBase ID: 240231
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C12C(OC(C2)CC#N)CCCC1=O
• Canonical SMILES: N#CCC1OC2C(C1)C(=O)CCC2
• InChI: InChI=1S/C10H13NO2/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h7-8,10H,1-4,6H2
• InChIKey: XQKDQTWAYXXRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-octahydro-1-benzofuran-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-hexahydro-2H-1-benzofuran-2-yl)acetonitrile
• Synonyms: 2-(4-oxo-octahydro-1-benzofuran-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD22628345
• PubChem SID: 164296141
• PubChem CID: 71756502

CALCULATED PROPERTIES

• Acid pKa: 17.900888
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80267507
• LogD (pH = 7.4): 0.80267507
• Log P: 0.80267507
• Molar Refractivity: 46.7905 cm^3
• Polarizability: 18.326033 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.396

Product Information

• Purity: 95%