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

• ChemBase ID: 249384
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(oc2c(c1)cccc2)C(O)C
• Canonical SMILES: CC(c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C10H10O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-7,11H,1H3
• InChIKey: SCLFEKBHGKCUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99058-80-7
• MDL Number: MFCD06655759
• PubChem SID: 164305294
• PubChem CID: 4962333

CALCULATED PROPERTIES

• Acid pKa: 13.639293
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7015955
• LogD (pH = 7.4): 1.7015953
• Log P: 1.7015955
• Molar Refractivity: 46.0113 cm^3
• Polarizability: 19.01948 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%