(3-acetamido-2-methylphenyl)boronic acid

• ChemBase ID: 298395
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1cccc(c1C)NC(=O)C)(O)O
• Canonical SMILES: CC(=O)Nc1cccc(c1C)B(O)O
• InChI: InChI=1S/C9H12BNO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5,13-14H,1-2H3,(H,11,12)
• InChIKey: NEJMOZDLNXINDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetamido-2-methylphenyl)boronic acid
• IUPAC Traditional name: 3-acetamido-2-methylphenylboronic acid
• Synonyms: 3-(Acetylaminomethyl)phenylboronic acid; 3-(Acetamidomethyl)benzeneboronic acid; 3-(乙酰氨基甲基)苯硼酸

Database IDs

• CAS Number: 850568-42-2
• MDL Number: MFCD06659819
• PubChem SID: 180683926
• PubChem CID: 24901769

CALCULATED PROPERTIES

• Acid pKa: 8.757437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4322613
• LogD (pH = 7.4): 1.4139365
• Log P: 1.4325
• Molar Refractivity: 50.5077 cm^3
• Polarizability: 20.185247 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%