2-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetonitrile

• ChemBase ID: 248806
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12c(OC(C1)CC#N)cccc2OC
• Canonical SMILES: N#CCC1Oc2c(C1)c(OC)ccc2
• InChI: InChI=1S/C11H11NO2/c1-13-10-3-2-4-11-9(10)7-8(14-11)5-6-12/h2-4,8H,5,7H2,1H3
• InChIKey: CLVGBWZRFVMNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
• Synonyms: 2-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetonitrile

Database IDs

• PubChem SID: 164304716
• PubChem CID: 71758593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5305037
• LogD (pH = 7.4): 1.5305037
• Log P: 1.5305037
• Molar Refractivity: 51.7275 cm^3
• Polarizability: 20.001879 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%