4,4,5,5-tetramethyl-2-(2-phenylethyl)-1,3,2-dioxaborolane

• ChemBase ID: 302604
• Molecular Formular: C14H21BO2
• Molecular Mass: 232.12634
• Monoisotopic Mass: 232.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)CCc1ccccc1
• InChI: InChI=1S/C14H21BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
• InChIKey: LVLQNRWCBBIVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-phenylethyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-phenylethyl)-1,3,2-dioxaborolane
• Synonyms: 2-Phenylethyl-1-boronic acid pinacol ester; 2-苯基乙基-1-硼酸 频哪酯

Database IDs

• CAS Number: 165904-22-3
• MDL Number: MFCD03788721
• Beilstein Number: 8258927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2524
• LogD (pH = 7.4): 4.2524
• Log P: 4.2524
• Molar Refractivity: 65.3151 cm^3
• Polarizability: 27.646534 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4860

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%