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

• ChemBase ID: 140346
• Molecular Formular: C15H18BF3O2
• Molecular Mass: 298.1084296
• Monoisotopic Mass: 298.13519488
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cccc(c1)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)9-8-11-6-5-7-12(10-11)15(17,18)19/h5-10H,1-4H3/b9-8+
• InChIKey: RYHKLBBQXCSAQZ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09038444
• PubChem SID: 24885385; 162234590
• PubChem CID: 16218319

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: 28.525772 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.088 g/mL at 25 °C
• Refractive Index: n20/D 1.4848

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H18BF3O2

DETAILS

Sigma Aldrich - 677639

Packaging
1, 5 g in glass bottle