(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate

• ChemBase ID: 295030
• Molecular Formular: C11H19BO4
• Molecular Mass: 226.07716
• Monoisotopic Mass: 226.13763949
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/COC(=O)C
• Canonical SMILES: CC(=O)OC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BO4/c1-9(13)14-8-6-7-12-15-10(2,3)11(4,5)16-12/h6-7H,8H2,1-5H3/b7-6+
• InChIKey: ZXBRLGZFCXGTBA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate
• IUPAC Traditional name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-yl acetate
• Synonyms: 2-(3-Acetoxy-1-propenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Acetoxy-1-propenylboronic acid pinacol ester; (2E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-propen-1-yl acetate; 3-乙酰氧基-1-丙烯基硼酸 频哪酯

Database IDs

• CAS Number: 161395-97-7
• MDL Number: MFCD03788751
• Beilstein Number: 6923397
• PubChem SID: 180680561
• PubChem CID: 11264613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2971
• LogD (pH = 7.4): 2.2971
• Log P: 2.2971
• Molar Refractivity: 56.3208 cm^3
• Polarizability: 24.1635 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4485

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Undergoes 1,3-cycloaddition with aryl nitrile oxides which, on oxidation with t-BuOOH, gave 4-hydroxy- ² -isoxazolines in good yield: Tetrahedron Lett., 35, 7493 (1994).