2-bromo-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase ID: 290768
• Molecular Formular: C14H19BBrNO3
• Molecular Mass: 340.02056
• Monoisotopic Mass: 339.06413587
• SMILES: O=C(Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BBrNO3/c1-13(2)14(3,4)20-15(19-13)10-5-7-11(8-6-10)17-12(18)9-16/h5-8H,9H2,1-4H3,(H,17,18)
• InChIKey: DIFPHULVCKBACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: 2-Bromo-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

Database IDs

• CAS Number: 863118-14-3
• PubChem SID: 180676299
• PubChem CID: 53217330

CALCULATED PROPERTIES

• Acid pKa: 12.921223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8803
• LogD (pH = 7.4): 3.8802986
• Log P: 3.8803
• Molar Refractivity: 78.3128 cm^3
• Polarizability: 31.569721 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%