1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 811309
• Molecular Formular: C14H19BO3
• Molecular Mass: 246.10986
• Monoisotopic Mass: 246.14272487
• SMILES: C(=O)(C)c1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO3/c1-10(16)11-7-6-8-12(9-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1-5H3
• InChIKey: CMMASGVZWZQOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
• Synonyms: 1-[3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]ETHANONE

Database IDs

• CAS Number: 214360-49-3

CALCULATED PROPERTIES

• Acid pKa: 15.917433
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2089
• LogD (pH = 7.4): 3.2089
• Log P: 3.2089
• Molar Refractivity: 66.1159 cm^3
• Polarizability: 27.733137 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%