ethyl 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

• ChemBase ID: 811912
• Molecular Formular: C16H23BO5
• Molecular Mass: 306.16182
• Monoisotopic Mass: 306.16385424
• SMILES: C(C(=O)OCC)Oc1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)COc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO5/c1-6-19-14(18)11-20-13-9-7-8-12(10-13)17-21-15(2,3)16(4,5)22-17/h7-10H,6,11H2,1-5H3
• InChIKey: IUEPWIKFOCKVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
• IUPAC Traditional name: ethyl 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
• Synonyms: [3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PHENOXY]-ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 850411-07-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5637
• LogD (pH = 7.4): 3.5637
• Log P: 3.5637
• Molar Refractivity: 77.7786 cm^3
• Polarizability: 32.81317 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%