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

• ChemBase ID: 140023
• Molecular Formular: C14H18BF3O3
• Molecular Mass: 302.0971296
• Monoisotopic Mass: 302.1301095
• SMILES: B1(OC(C(O1)(C)C)(C)C)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)9-10-5-7-11(8-6-10)19-14(16,17)18/h5-8H,9H2,1-4H3
• InChIKey: CQXXCBRJJSMFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{[4-(trifluoromethoxy)phenyl]methyl}-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-[(4-trifluoromethoxy)benzyl]-1,3,2-dioxaborolane; 4-(Trifluoromethoxy)benzylboronic acid pinacol ester; 4,4,5,5-四甲基-2-[(4-三氟甲氧基)苄基]-1,3,2-二氧杂硼烷; 4-(三氟甲氧基)苄基硼酸频哪醇酯

Database IDs

• CAS Number: 872038-32-9
• MDL Number: MFCD08276838
• PubChem SID: 162234268; 24884608
• PubChem CID: 16218146

CALCULATED PROPERTIES

• Log P: 5.5386
• Molar Refractivity: 63.7844 cm^3
• Polarizability: 27.64223 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5386
• LogD (pH = 7.4): 5.5386

PROPERTIES

Physical Property

• Boiling Point: 100 °C/0.2 mmHg
• Flash Point: 105 °C; 221 °F
• Density: 1.139 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H18BF3O3

DETAILS

Sigma Aldrich - 662879

Packaging
5 g in glass bottle