[2-(diethylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 91472
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1c(cccc1)C(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1ccccc1B(O)O)CC
• InChI: InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
• InChIKey: TULUDWZVHWOWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(diethylcarbamoyl)phenylboronic acid
• Synonyms: N,N-Diethyl 2-boronobenzamide; 2-(Diethylcarbamoyl)benzeneboronic acid 95%; (2-(Diethylcarbamoyl)phenyl)boronic acid; 2-(Diethylaminocarbonyl)phenylboronic acid; 2-(Diethylcarbamoyl)benzeneboronic acid; 2-(二乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 129112-21-6
• MDL Number: MFCD01318988
• PubChem SID: 162078171
• PubChem CID: 4190636

CALCULATED PROPERTIES

• Acid pKa: 8.32361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4682521
• LogD (pH = 7.4): 1.4202235
• Log P: 1.4689
• Molar Refractivity: 58.9725 cm^3
• Polarizability: 23.734606 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-70°C; 64-70°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+%