4,4,5,5-tetramethyl-2-{[4-(trifluoromethyl)phenyl]methyl}-1,3,2-dioxaborolane

• ChemBase ID: 294436
• Molecular Formular: C14H18BF3O2
• Molecular Mass: 286.0977296
• Monoisotopic Mass: 286.13519488
• SMILES: CC1(C)OB(Cc2ccc(cc2)C(F)(F)F)OC1(C)C
• Canonical SMILES: FC(c1ccc(cc1)CB1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C14H18BF3O2/c1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18/h5-8H,9H2,1-4H3
• InChIKey: KHVVNJIGKHWRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethyl)phenyl]methyl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethyl)phenyl]methyl}-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(4-(trifluoromethyl)benzyl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 475250-46-5
• PubChem SID: 180679967
• PubChem CID: 45052242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7389
• LogD (pH = 7.4): 4.7389
• Log P: 4.7389
• Molar Refractivity: 66.6878 cm^3
• Polarizability: 26.884815 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%