4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 811306
• Molecular Formular: C13H16BF3O3
• Molecular Mass: 288.0705496
• Monoisotopic Mass: 288.11445943
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-7-5-6-8-10(9)18-13(15,16)17/h5-8H,1-4H3
• InChIKey: MJVAGGBGGPTBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-TETRAMETHYL-2-(2-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE

Database IDs

• CAS Number: 832114-04-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5829
• LogD (pH = 7.4): 5.5829
• Log P: 5.5829
• Molar Refractivity: 58.7834 cm^3
• Polarizability: 25.81387 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%