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

• ChemBase ID: 53859
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: c1(cc2c(s1)ccc(c2)Br)CO
• Canonical SMILES: OCc1cc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C9H7BrOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
• InChIKey: KAKXAXVTXCGICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (5-bromo-1-benzothiophen-2-yl)methanol
• Synonyms: (5-Bromo-benzo[b]thiophen-2-yl)-methanol

Database IDs

• MDL Number: MFCD12032279
• PubChem SID: 162058622
• PubChem CID: 21844218

CALCULATED PROPERTIES

• Acid pKa: 14.367522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9831128
• LogD (pH = 7.4): 2.9831128
• Log P: 2.9831128
• Molar Refractivity: 53.6209 cm^3
• Polarizability: 21.696789 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%