(6-fluoro-1-benzothiophen-2-yl)boronic acid

• ChemBase ID: 286965
• Molecular Formular: C8H6BFO2S
• Molecular Mass: 196.0064432
• Monoisotopic Mass: 196.01655905
• SMILES: Fc1ccc2cc(B(O)O)sc2c1
• Canonical SMILES: Fc1ccc2c(c1)sc(c2)B(O)O
• InChI: InChI=1S/C8H6BFO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4,11-12H
• InChIKey: SVGUNYFQHHUNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-1-benzothiophen-2-yl)boronic acid
• IUPAC Traditional name: 6-fluoro-1-benzothiophen-2-ylboronic acid
• Synonyms: (6-Fluorobenzo[b]thiophen-2-yl)boronic acid

Database IDs

• CAS Number: 501944-65-6
• PubChem SID: 180672496
• PubChem CID: 53398027

CALCULATED PROPERTIES

• Acid pKa: 7.91626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4479468
• LogD (pH = 7.4): 2.3345942
• Log P: 2.4496
• Molar Refractivity: 43.3199 cm^3
• Polarizability: 19.380041 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%