2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

• ChemBase ID: 78431
• Molecular Formular: C15H21BO5
• Molecular Mass: 292.13524
• Monoisotopic Mass: 292.14820417
• SMILES: O(c1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OC(=O)C)C
• Canonical SMILES: COc1ccc(cc1OC(=O)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO5/c1-10(17)19-13-9-11(7-8-12(13)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
• InChIKey: XNQOYRPBJQKOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC Traditional name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• Synonyms: 2-(3-Acetoxy-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Acetoxy-4-methoxybenzeneboronic acid, pinacol ester; 3-ACETOXY-4-METHOXYPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 917757-44-9
• MDL Number: MFCD06795645
• PubChem SID: 162043198
• PubChem CID: 17750203

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1466
• LogD (pH = 7.4): 3.1466
• Log P: 3.1466
• Molar Refractivity: 73.3087 cm^3
• Polarizability: 30.955532 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%