(4-fluorothiophen-2-yl)boronic acid

• ChemBase ID: 800518
• Molecular Formular: C4H4BFO2S
• Molecular Mass: 145.9477632
• Monoisotopic Mass: 146.00090899
• SMILES: B(O)(O)c1scc(c1)F
• Canonical SMILES: OB(c1scc(c1)F)O
• InChI: InChI=1S/C4H4BFO2S/c6-3-1-4(5(7)8)9-2-3/h1-2,7-8H
• InChIKey: AECKELOUQSTTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorothiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-fluorothiophen-2-ylboronic acid
• Synonyms: 4-FLUORO-2-THIOPHENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.7975307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3710283
• LogD (pH = 7.4): 1.227483
• Log P: 1.3732
• Molar Refractivity: 27.0856 cm^3
• Polarizability: 12.039764 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%