3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

• ChemBase ID: 300485
• Molecular Formular: C14H17BF2O4
• Molecular Mass: 298.0901864
• Monoisotopic Mass: 298.11879586
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(cc(cc1F)OC(=O)C)F
• Canonical SMILES: CC(=O)Oc1cc(F)c(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BF2O4/c1-8(18)19-9-6-10(16)12(11(17)7-9)15-20-13(2,3)14(4,5)21-15/h6-7H,1-5H3
• InChIKey: HDMHPNZLEZQCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC Traditional name: 3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• Synonyms: 2,6-Difluoro-4-(methoxycarbonyl)phenylboronic acid pinacol ester; 2,6-Difluoro-4-(methoxycarbonyl)benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1218791-32-2
• MDL Number: MFCD12546491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6783
• LogD (pH = 7.4): 3.6783
• Log P: 3.6783
• Molar Refractivity: 67.2783 cm^3
• Polarizability: 27.883657 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%