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

• ChemBase ID: 296125
• Molecular Formular: C14H15BF6O2
• Molecular Mass: 340.0691192
• Monoisotopic Mass: 340.10692944
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H15BF6O2/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21/h5-7H,1-4H3
• InChIKey: RHUHVJUDRBNCNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,4-Bis(trifluoromethyl)benzeneboronic acid pinacol ester; 2,4-双(三氟甲基)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD09953467
• PubChem SID: 180681656
• PubChem CID: 46739056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.666
• LogD (pH = 7.4): 5.666
• Log P: 5.666
• Molar Refractivity: 67.6605 cm^3
• Polarizability: 26.48483 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 79-81°C/1mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%