1-(3-ethyl-1-benzofuran-2-yl)ethan-1-ol

• ChemBase ID: 263882
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(oc2c(c1CC)cccc2)C(O)C
• Canonical SMILES: CCc1c(oc2c1cccc2)C(O)C
• InChI: InChI=1S/C12H14O2/c1-3-9-10-6-4-5-7-11(10)14-12(9)8(2)13/h4-8,13H,3H2,1-2H3
• InChIKey: AHPXQPLQXPMPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1-benzofuran-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(3-ethyl-1-benzofuran-2-yl)ethanol
• Synonyms: 1-(3-ethyl-1-benzofuran-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD08443412
• PubChem SID: 164319792
• PubChem CID: 16770128

CALCULATED PROPERTIES

• Acid pKa: 13.685793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6595857
• LogD (pH = 7.4): 2.6595855
• Log P: 2.6595857
• Molar Refractivity: 55.6535 cm^3
• Polarizability: 22.63081 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%