2-(5-bromo-1-benzofuran-2-yl)ethan-1-ol

• ChemBase ID: 257407
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: o1c(cc2c1ccc(c2)Br)CCO
• Canonical SMILES: OCCc1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C10H9BrO2/c11-8-1-2-10-7(5-8)6-9(13-10)3-4-12/h1-2,5-6,12H,3-4H2
• InChIKey: CBURFCSPYDRJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1-benzofuran-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-bromo-1-benzofuran-2-yl)ethanol
• Synonyms: 2-(5-bromo-1-benzofuran-2-yl)ethanol

Database IDs

• MDL Number: MFCD09029646
• PubChem SID: 164313317
• PubChem CID: 22274657

CALCULATED PROPERTIES

• Acid pKa: 15.551124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.113733
• LogD (pH = 7.4): 2.113733
• Log P: 2.113733
• Molar Refractivity: 54.0807 cm^3
• Polarizability: 21.674824 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%