4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one

• ChemBase ID: 302606
• Molecular Formular: C11H19BO5
• Molecular Mass: 242.07656
• Monoisotopic Mass: 242.13255411
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCC1COC(=O)O1
• Canonical SMILES: O=C1OCC(O1)CCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BO5/c1-10(2)11(3,4)17-12(16-10)6-5-8-7-14-9(13)15-8/h8H,5-7H2,1-4H3
• InChIKey: KPNGGVXATZKWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3-dioxolan-2-one
• Synonyms: 2-(1,3-Dioxolan-2-on-4-yl)-1-ethylboronic acid pinacol ester; 2-(1,3-二氧合-2-酮-4-基)-1-乙基硼酸频哪酯

Database IDs

• CAS Number: 501014-47-7
• MDL Number: MFCD03788724

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5353
• LogD (pH = 7.4): 2.5353
• Log P: 2.5353
• Molar Refractivity: 55.6251 cm^3
• Polarizability: 24.416023 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5430

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%