2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 310128
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9(10)11(15)16/h5-8H,1-4H3,(H2,15,16)
• InChIKey: SDXKLPVDOLDOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Database IDs

• CAS Number: 188665-75-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5514998
• LogD (pH = 7.4): 2.5514998
• Log P: 2.5515
• Molar Refractivity: 64.7915 cm^3
• Polarizability: 26.832178 Å^3
• Polar Surface Area: 61.55 Å^2