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

• ChemBase ID: 90114
• Molecular Formular: C14H19BClNO3
• Molecular Mass: 295.56956
• Monoisotopic Mass: 295.11465155
• SMILES: O1C(C(C)(C)OB1c1c(ccc(c1)Cl)NC(=O)C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C14H19BClNO3/c1-9(18)17-12-7-6-10(16)8-11(12)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
• InChIKey: MRVKLPGHTKQJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 957063-08-0
• MDL Number: MFCD09878425
• PubChem SID: 162076969
• PubChem CID: 44119586

CALCULATED PROPERTIES

• Acid pKa: 13.284834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7439
• LogD (pH = 7.4): 3.7438993
• Log P: 3.7439
• Molar Refractivity: 75.3809 cm^3
• Polarizability: 30.756052 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%