(5-methoxy-1-benzofuran-2-yl)methanol

• ChemBase ID: 116491
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: o1c(cc2c1ccc(c2)OC)CO
• Canonical SMILES: COc1ccc2c(c1)cc(o2)CO
• InChI: InChI=1S/C10H10O3/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-5,11H,6H2,1H3
• InChIKey: ZTGZJYZILIDGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1-benzofuran-2-yl)methanol
• IUPAC Traditional name: (5-methoxy-1-benzofuran-2-yl)methanol
• Synonyms: (5-methoxy-1-benzofuran-2-yl)methanol

Database IDs

• CAS Number: 37603-26-2
• MDL Number: MFCD09907888
• PubChem SID: 162101773
• PubChem CID: 15161064

CALCULATED PROPERTIES

• Acid pKa: 13.711994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1273493
• LogD (pH = 7.4): 1.1273491
• Log P: 1.1273493
• Molar Refractivity: 48.0557 cm^3
• Polarizability: 19.674652 Å^3
• Polar Surface Area: 42.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.342
• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%; 95+%