{3-[(2,4-dimethylphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 78608
• Molecular Formular: C15H16BNO3
• Molecular Mass: 269.10344
• Monoisotopic Mass: 269.12232378
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccc(cc1C)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C15H16BNO3/c1-10-6-7-14(11(2)8-10)17-15(18)12-4-3-5-13(9-12)16(19)20/h3-9,19-20H,1-2H3,(H,17,18)
• InChIKey: ZVBRLWSDAGYMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-dimethylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(2,4-Dimethylphenylaminocarbonyl)phenylboronic acid; 3-(2,4-Dimethylphenylcarbamoyl)benzeneboronic acid; 3-Borono-N-(2,4-dimethylphenyl)benzamide; 3-[(2,4-Dimethylphenyl)carbamoyl]benzeneboronic acid 98%; 3-(2,4-二甲基苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 957060-98-9
• MDL Number: MFCD09027261
• PubChem SID: 162043371
• PubChem CID: 44118807

CALCULATED PROPERTIES

• Acid pKa: 8.599173
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6297565
• LogD (pH = 7.4): 3.603619
• Log P: 3.6301
• Molar Refractivity: 76.2194 cm^3
• Polarizability: 29.668386 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: 98%