5-bromo-2,3-dihydro-1-benzofuran-3-ol

• ChemBase ID: 244107
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c12c(OCC2O)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)C(O)CO2
• InChI: InChI=1S/C8H7BrO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3,7,10H,4H2
• InChIKey: QKYZCEGIXWRWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1-benzofuran-3-ol
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1-benzofuran-3-ol
• Synonyms: 5-bromo-2,3-dihydro-1-benzofuran-3-ol

Database IDs

• MDL Number: MFCD21295500
• PubChem SID: 164300017
• PubChem CID: 65721826

CALCULATED PROPERTIES

• Acid pKa: 13.360153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7052195
• LogD (pH = 7.4): 1.705219
• Log P: 1.7052195
• Molar Refractivity: 44.6611 cm^3
• Polarizability: 17.464977 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%