[4-(acetamidomethyl)phenyl]boronic acid

• ChemBase ID: 76644
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1ccc(cc1)CNC(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CNC(=O)C)O
• InChI: InChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
• InChIKey: ZMJVNKSOLIUBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(acetamidomethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(acetamidomethyl)phenylboronic acid
• Synonyms: 4-(Acetamidomethyl)benzeneboronic acid; 4-[(Acetylamino)methyl]benzeneboronic acid 97%; (4-ACETAMIDOMETHYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 850568-41-1
• MDL Number: MFCD06659818
• PubChem SID: 162041548
• PubChem CID: 22309454

CALCULATED PROPERTIES

• Acid pKa: 8.749181
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5833567
• LogD (pH = 7.4): 0.56468815
• Log P: 0.5836
• Molar Refractivity: 48.5207 cm^3
• Polarizability: 20.267931 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-280°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 98%