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

• ChemBase ID: 265770
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(oc2c(c1C)cccc2)C(O)C
• Canonical SMILES: CC(c1oc2c(c1C)cccc2)O
• InChI: InChI=1S/C11H12O2/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6,8,12H,1-2H3
• InChIKey: HHTGFYRSBJVIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12047729
• PubChem SID: 164321680
• PubChem CID: 43753543

CALCULATED PROPERTIES

• Acid pKa: 13.695652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.215017
• LogD (pH = 7.4): 2.2150168
• Log P: 2.215017
• Molar Refractivity: 51.0525 cm^3
• Polarizability: 20.785059 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%