2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile

• ChemBase ID: 240230
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C12=C(OC(C2)CC#N)CCCC1=O
• Canonical SMILES: N#CCC1OC2=C(C1)C(=O)CCC2
• InChI: InChI=1S/C10H11NO2/c11-5-4-7-6-8-9(12)2-1-3-10(8)13-7/h7H,1-4,6H2
• InChIKey: VNXMPJTYZMASBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl)acetonitrile
• Synonyms: 2-(4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD22578444
• PubChem SID: 164296140
• PubChem CID: 15354015

CALCULATED PROPERTIES

• Acid pKa: 19.530998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52682036
• LogD (pH = 7.4): 0.52682036
• Log P: 0.52682036
• Molar Refractivity: 48.1972 cm^3
• Polarizability: 18.078917 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%