[2-(dimethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 92671
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1c(cccc1)C(=O)N(C)C)(O)O
• Canonical SMILES: CN(C(=O)c1ccccc1B(O)O)C
• InChI: InChI=1S/C9H12BNO3/c1-11(2)9(12)7-5-3-4-6-8(7)10(13)14/h3-6,13-14H,1-2H3
• InChIKey: NZIOVLXULSCCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(dimethylcarbamoyl)phenylboronic acid
• Synonyms: (2-(Dimethylcarbamoyl)phenyl)boronic acid; 2-(Dimethylaminocarbonyl)benzeneboronic acid; 2-(Dimethylcarbamoyl)benzeneboronic acid 95%; 2-(Dimethylaminocarbonyl)phenylboronic acid; 2-(Dimethylcarbamoyl)benzeneboronic acid; 2-(二甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874219-16-6
• MDL Number: MFCD03425959
• PubChem SID: 162079369
• PubChem CID: 44119823

CALCULATED PROPERTIES

• Acid pKa: 8.324702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7832537
• LogD (pH = 7.4): 0.73533916
• Log P: 0.7839
• Molar Refractivity: 49.4753 cm^3
• Polarizability: 20.05955 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 108-110°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 95+%