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

• ChemBase ID: 71243
• Molecular Formular: C15H21BO4
• Molecular Mass: 276.13584
• Monoisotopic Mass: 276.15328955
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(COC(=O)C)cc1
• Canonical SMILES: CC(=O)OCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO4/c1-11(17)18-10-12-6-8-13(9-7-12)16-19-14(2,3)15(4,5)20-16/h6-9H,10H2,1-5H3
• InChIKey: CINSSLPYZWYFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• IUPAC Traditional name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• Synonyms: 4-(Acetoxymethyl)benzene boronic acid pinacol ester; 4-(ACETOXYMETHYL)BENZENEBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 562098-08-2
• MDL Number: MFCD02179494
• PubChem SID: 162036833
• PubChem CID: 5107254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4942
• LogD (pH = 7.4): 3.4942
• Log P: 3.4942
• Molar Refractivity: 71.6805 cm^3
• Polarizability: 30.281582 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%