methyl 2-(acetyloxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 290907
• Molecular Formular: C16H21BO6
• Molecular Mass: 320.14534
• Monoisotopic Mass: 320.14311879
• SMILES: O=C(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1OC(=O)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H21BO6/c1-10(18)21-13-9-11(7-8-12(13)14(19)20-6)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3
• InChIKey: ZUWNUDWHBMLHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(acetyloxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 2-(acetyloxy)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 2-acetoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1073355-18-6
• PubChem SID: 180676438
• PubChem CID: 44755205

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5469
• LogD (pH = 7.4): 3.5469
• Log P: 3.5469
• Molar Refractivity: 78.8708 cm^3
• Polarizability: 32.88296 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%