4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)thiophen-2-yl]-1,3,2-dioxaborolane

• ChemBase ID: 796330
• Molecular Formular: C11H14BF3O2S
• Molecular Mass: 278.0988696
• Monoisotopic Mass: 278.07596575
• SMILES: O1B(OC(C1(C)C)(C)C)c1sc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(s1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3O2S/c1-9(2)10(3,4)17-12(16-9)8-6-5-7(18-8)11(13,14)15/h5-6H,1-4H3
• InChIKey: KYIFZLIFGFCQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)thiophen-2-yl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[5-(trifluoromethyl)thiophen-2-yl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-TetraMethyl-2-(5-(trifluoroMethyl)thiophen-2-yl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 596819-13-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5303
• LogD (pH = 7.4): 4.5303
• Log P: 4.5303
• Molar Refractivity: 57.7366 cm^3
• Polarizability: 23.881767 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%