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

• ChemBase ID: 242675
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O1c2c(CC1CO)cc(cc2)Br
• Canonical SMILES: OCC1Cc2c(O1)ccc(c2)Br
• InChI: InChI=1S/C9H9BrO2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-3,8,11H,4-5H2
• InChIKey: COPLPYBSTHRUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16037374
• PubChem SID: 164298585
• PubChem CID: 23497352

CALCULATED PROPERTIES

• Acid pKa: 14.647367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9938807
• LogD (pH = 7.4): 1.9938807
• Log P: 1.9938807
• Molar Refractivity: 49.4161 cm^3
• Polarizability: 19.205519 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%