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

• ChemBase ID: 143083
• Molecular Formular: C13H16BF3O3
• Molecular Mass: 288.0705496
• Monoisotopic Mass: 288.11445943
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-5-7-10(8-6-9)18-13(15,16)17/h5-8H,1-4H3
• InChIKey: ZSFXWWRILASQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(4-(trifluoromethoxy)phenyl)-1,3,2-dioxaborolane; 4-(Trifluoromethoxy)phenylboronic acid pinacol ester; 4,4,5,5-TETRAMETHYL-2-(4-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE; 4,4,5,5-四甲基-2-(4-(三氟甲氧基)苯基)-1,3,2-二氧杂硼烷; 4-(三氟甲氧基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 474709-28-9
• MDL Number: MFCD05863920
• PubChem SID: 162237306
• PubChem CID: 2760603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5829
• LogD (pH = 7.4): 5.5829
• Log P: 5.5829
• Molar Refractivity: 58.7834 cm^3
• Polarizability: 25.8117 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-65 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H16BF3O3

DETAILS

Sigma Aldrich - 715506

Packaging
1, 5 g in glass bottle