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

• ChemBase ID: 140606
• Molecular Formular: C16H17BF6O2
• Molecular Mass: 366.1063992
• Monoisotopic Mass: 366.1225795
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C16H17BF6O2/c1-13(2)14(3,4)25-17(24-13)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9H,1-4H3
• InChIKey: FNYGUDITBZMNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-(3,5-Bis(trifluoromethyl)styryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester; trans-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester; E-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯; 反式-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-87-6
• MDL Number: MFCD09038439
• PubChem SID: 24884858; 162234848
• PubChem CID: 16218190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4014
• LogD (pH = 7.4): 6.4014
• Log P: 6.4014
• Molar Refractivity: 77.437 cm^3
• Polarizability: 29.881899 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 36-40 °C
• Flash Point: 110 °C; 230 °F

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C16H17BF6O2

DETAILS

Sigma Aldrich - 676616

Packaging
1, 5 g in glass bottle