2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenol

• ChemBase ID: 310161
• Molecular Formular: C13H16BF3O3
• Molecular Mass: 288.0705496
• Monoisotopic Mass: 288.11445943
• SMILES: B1(c2cc(C(F)(F)F)ccc2O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: FC(c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)O)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-7-8(13(15,16)17)5-6-10(9)18/h5-7,18H,1-4H3
• InChIKey: BOSFAXKLICWRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenol
• Synonyms: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenol

Database IDs

• CAS Number: 779331-13-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4980555
• LogD (pH = 7.4): 4.443341
• Log P: 4.4988
• Molar Refractivity: 63.6677 cm^3
• Polarizability: 25.730131 Å^3
• Polar Surface Area: 38.69 Å^2