(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol

• ChemBase ID: 255191
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c12c(cc(c(c2)CO)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CO)C
• InChI: InChI=1S/C12H16O3/c1-3-14-11-5-9-4-8(2)15-12(9)6-10(11)7-13/h5-6,8,13H,3-4,7H2,1-2H3
• InChIKey: ZGTGQBKWAUUKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
• IUPAC Traditional name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol
• Synonyms: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanol

Database IDs

• MDL Number: MFCD08442572
• PubChem SID: 164311101
• PubChem CID: 16769386

CALCULATED PROPERTIES

• Acid pKa: 14.648496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.703825
• LogD (pH = 7.4): 1.703825
• Log P: 1.703825
• Molar Refractivity: 58.2773 cm^3
• Polarizability: 22.536112 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%