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

• ChemBase ID: 74199
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: o1c(cc2cc(ccc12)Br)CO
• Canonical SMILES: OCc1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrO2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
• InChIKey: JYYWIDBNICYLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38220-77-8
• MDL Number: MFCD06659073
• PubChem SID: 162039118
• PubChem CID: 2795537

CALCULATED PROPERTIES

• Acid pKa: 13.67484
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0537732
• LogD (pH = 7.4): 2.053773
• Log P: 2.0537732
• Molar Refractivity: 49.2153 cm^3
• Polarizability: 19.924053 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.906
• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%; 95+%; 97%