[4-(trifluoromethyl)thiophen-2-yl]boronic acid

• ChemBase ID: 800519
• Molecular Formular: C5H4BF3O2S
• Molecular Mass: 195.9552696
• Monoisotopic Mass: 195.99771543
• SMILES: B(O)(O)c1scc(c1)C(F)(F)F
• Canonical SMILES: OB(c1scc(c1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-4(6(10)11)12-2-3/h1-2,10-11H
• InChIKey: BQKLATJIMHKFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)thiophen-2-yl]boronic acid
• IUPAC Traditional name: 4-(trifluoromethyl)thiophen-2-ylboronic acid
• Synonyms: 4-(TRIFLUOROMETHYL)-2-THIOPHENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.887643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1147344
• LogD (pH = 7.4): 1.9946574
• Log P: 2.1165
• Molar Refractivity: 32.8429 cm^3
• Polarizability: 13.716087 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%