(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol

• ChemBase ID: 71268
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c12c(cc(cc1CCO2)CO)Br
• Canonical SMILES: OCc1cc(Br)c2c(c1)CCO2
• InChI: InChI=1S/C9H9BrO2/c10-8-4-6(5-11)3-7-1-2-12-9(7)8/h3-4,11H,1-2,5H2
• InChIKey: FUUZXKAWKKIDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
• IUPAC Traditional name: (7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
• Synonyms: (7-Bromo-2,3-dihydro-1-benzofuran-5-yl)methanol

Database IDs

• MDL Number: MFCD22375453
• PubChem SID: 162036858
• PubChem CID: 66545161

CALCULATED PROPERTIES

• Acid pKa: 14.955639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8568659
• LogD (pH = 7.4): 1.8568659
• Log P: 1.8568659
• Molar Refractivity: 50.2695 cm^3
• Polarizability: 19.207226 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >95%