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

• ChemBase ID: 54703
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: s1c2c(cc1CO)cccc2Br
• Canonical SMILES: OCc1cc2c(s1)c(Br)ccc2
• InChI: InChI=1S/C9H7BrOS/c10-8-3-1-2-6-4-7(5-11)12-9(6)8/h1-4,11H,5H2
• InChIKey: GOQLHIBVKJDKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (7-bromo-1-benzothiophen-2-yl)methanol
• Synonyms: 7-Bromo-2-(hydroxymethyl)-1-benzothiophene; (7-Bromo-1-benzothiophen-2-yl)methanol; 7-Bromo-2-(hydroxymethyl)benzo[b]thiophene 95+%; (7-Bromo-1-benzothiophen-2-yl)methanol

Database IDs

• MDL Number: MFCD12032282
• PubChem SID: 162059466
• PubChem CID: 53396438

CALCULATED PROPERTIES

• Acid pKa: 14.31235
• 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: 21.705181 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78 °C; 77-78°C

Safety Information

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

Product Information

• Purity: >95%