4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane

• ChemBase ID: 294563
• Molecular Formular: C15H18BF3O2
• Molecular Mass: 298.1084296
• Monoisotopic Mass: 298.13519488
• SMILES: FC(c1ccc(cc1)/C=C/B1OC(C)(C)C(O1)(C)C)(F)F
• Canonical SMILES: FC(c1ccc(cc1)/C=C/B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)10-9-11-5-7-12(8-6-11)15(17,18)19/h5-10H,1-4H3/b10-9+
• InChIKey: ICHUCLGNVHZZQF-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• Synonyms: 4-Trifluoromethyl-trans-beta-styrylboronic acid pinacol ester

Database IDs

• CAS Number: 1242770-50-8
• MDL Number: MFCD19703867
• PubChem SID: 180680094
• PubChem CID: 71463720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5186
• LogD (pH = 7.4): 5.5186
• Log P: 5.5186
• Molar Refractivity: 71.4633 cm^3
• Polarizability: 28.525627 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%