ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

• ChemBase ID: 68968
• Molecular Formular: C16H23BO4
• Molecular Mass: 290.16242
• Monoisotopic Mass: 290.16893962
• SMILES: C(=O)(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO4/c1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17/h7-10H,6,11H2,1-5H3
• InChIKey: RPRBNRDIESZHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• Synonyms: (4-Ethoxycarbonylmethylphenyl)boronic acid pinacol ester; (4-Ethoxycarbonylmethylphenyl)-boronic acid pinacol ester

Database IDs

• CAS Number: 859169-20-3
• MDL Number: MFCD08704684
• PubChem SID: 162034698
• PubChem CID: 46737998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9055
• LogD (pH = 7.4): 3.9055
• Log P: 3.9055
• Molar Refractivity: 76.5384 cm^3
• Polarizability: 32.125206 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%