3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol

• ChemBase ID: 305339
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(cc(c2c(c1)cco2)OC)CCCO
• Canonical SMILES: OCCCc1cc(OC)c2c(c1)cco2
• InChI: InChI=1S/C12H14O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h4,6-8,13H,2-3,5H2,1H3
• InChIKey: PVSYYGYNHFDMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol
• IUPAC Traditional name: 3-(7-methoxy-1-benzofuran-5-yl)propan-1-ol
• Synonyms: 5-(3-Hydroxypropyl)-7-methoxybenzofuran

Database IDs

• CAS Number: 118930-92-0

CALCULATED PROPERTIES

• Acid pKa: 15.963384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9405781
• LogD (pH = 7.4): 1.9405781
• Log P: 1.9405781
• Molar Refractivity: 57.5342 cm^3
• Polarizability: 23.29187 Å^3
• Polar Surface Area: 42.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil