[5-(trifluoromethyl)thiophen-3-yl]boronic acid

• ChemBase ID: 801578
• Molecular Formular: C5H4BF3O2S
• Molecular Mass: 195.9552696
• Monoisotopic Mass: 195.99771543
• SMILES: B(O)(O)c1csc(c1)C(F)(F)F
• Canonical SMILES: OB(c1csc(c1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3O2S/c7-5(8,9)4-1-3(2-12-4)6(10)11/h1-2,10-11H
• InChIKey: AUYSWMNWCOLUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)thiophen-3-yl]boronic acid
• IUPAC Traditional name: 5-(trifluoromethyl)thiophen-3-ylboronic acid
• Synonyms: 5-(TRIFLUOROMETHYL)THIOPHENE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.331301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3445635
• LogD (pH = 7.4): 2.2973356
• Log P: 2.3452
• Molar Refractivity: 33.4671 cm^3
• Polarizability: 13.726203 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%