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

• ChemBase ID: 44646
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: s1c2c(cc1CO)ccc(c2)Br
• Canonical SMILES: OCc1cc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C9H7BrOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4,11H,5H2
• InChIKey: YGEBIGMLMWYGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: (6-bromo-1-benzothiophen-2-yl)methanol
• Synonyms: (6-Bromo-1-benzothiophen-2-yl)methanol

Database IDs

• CAS Number: 374933-76-3
• MDL Number: MFCD11841039
• PubChem SID: 162049409
• PubChem CID: 13567983

CALCULATED PROPERTIES

• Acid pKa: 14.36238
• 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: 21.697262 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%