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

• ChemBase ID: 58882
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: c12c(sc(c1)CO)cccc2Br
• Canonical SMILES: OCc1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H7BrOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,11H,5H2
• InChIKey: UXLCQGNNHYJLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (4-bromo-1-benzothiophen-2-yl)methanol
• Synonyms: (4-Bromo-1-benzothiophen-2-yl)methanol; (4-Bromo-1-benzothiophen-2-yl)methanol; 4-Bromo-2-(hydroxymethyl)-1-benzothiophene; 4-Bromo-2-(hydroxymethyl)benzo[b]thiophene

Database IDs

• CAS Number: 93103-83-4
• MDL Number: MFCD12032276
• PubChem SID: 162063645
• PubChem CID: 13466536

CALCULATED PROPERTIES

• Acid pKa: 14.343428
• 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: 21.700775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C; 74-76°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%