(5-bromo-1-benzothiophen-2-yl)boronic acid

• ChemBase ID: 91796
• Molecular Formular: C8H6BBrO2S
• Molecular Mass: 256.91204
• Monoisotopic Mass: 255.93649283
• SMILES: s1c2ccc(cc2cc1B(O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(s2)B(O)O
• InChI: InChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
• InChIKey: RUQKSUMPFAJLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzothiophen-2-yl)boronic acid
• IUPAC Traditional name: 5-bromo-1-benzothiophen-2-ylboronic acid
• Synonyms: 2-Borono-5-bromobenzo[b]thiophene; 5-Bromobenzo[b]thiophene-2-boronic acid

Database IDs

• CAS Number: 884010-25-7
• MDL Number: MFCD06801728
• PubChem SID: 162078494
• PubChem CID: 23005355

CALCULATED PROPERTIES

• Acid pKa: 7.903723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1001985
• LogD (pH = 7.4): 2.9839416
• Log P: 3.1019
• Molar Refractivity: 50.7263 cm^3
• Polarizability: 22.487492 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon