(5-bromo-1-benzothiophen-3-yl)methanol

• ChemBase ID: 87976
• Molecular Formular: C9H7BrOS
• Molecular Mass: 243.12028
• Monoisotopic Mass: 241.94009784
• SMILES: s1cc(c2c1ccc(c2)Br)CO
• Canonical SMILES: OCc1csc2c1cc(Br)cc2
• InChI: InChI=1S/C9H7BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
• InChIKey: MYIMGJBVLBPXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzothiophen-3-yl)methanol
• IUPAC Traditional name: (5-bromo-1-benzothiophen-3-yl)methanol
• Synonyms: (5-bromo-3-benzo[b]thienyl)methanol; (5-Bromo-3-benzo[b]thienyl)methanol 95%

Database IDs

• CAS Number: 852180-52-0
• MDL Number: MFCD08060475
• PubChem SID: 162075016
• PubChem CID: 7537500

CALCULATED PROPERTIES

• Acid pKa: 14.852254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8506734
• LogD (pH = 7.4): 2.8506734
• Log P: 2.8506734
• Molar Refractivity: 53.8368 cm^3
• Polarizability: 21.69405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Product Information

• Purity: 95%