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

• ChemBase ID: 290901
• Molecular Formular: C14H19BClNO3
• Molecular Mass: 295.56956
• Monoisotopic Mass: 295.11465155
• SMILES: CC(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C14H19BClNO3/c1-9(18)17-10-6-7-12(16)11(8-10)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
• InChIKey: APAJKMVUMKDEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218789-92-4
• PubChem SID: 180676432
• PubChem CID: 53217149

CALCULATED PROPERTIES

• Acid pKa: 14.111845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7439
• LogD (pH = 7.4): 3.7438998
• Log P: 3.7439
• Molar Refractivity: 75.3809 cm^3
• Polarizability: 30.765682 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%