(2-carbamoylphenyl)boronic acid

• ChemBase ID: 74655
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: O=C(c1c(cccc1)B(O)O)N
• Canonical SMILES: NC(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C7H8BNO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H2,9,10)
• InChIKey: LBWJTKOVBMVJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-carbamoylphenyl)boronic acid
• IUPAC Traditional name: 2-carbamoylphenylboronic acid
• Synonyms: 2-(Aminocarbonyl)benzeneboronic acid; 2-Boronobenzamide; 2-Carbamoylbenzeneboronic acid 96%; 2-Aminocarbonylphenylboronic acid; 2-Carbamoylphenylboronic acid; 2-Carbamoylbenzeneboronic acid; 2-Aminocarbonylphenylboronic acid; 2-氨甲酰基苯硼酸

Database IDs

• CAS Number: 380430-54-6
• MDL Number: MFCD02179454
• PubChem SID: 162039574
• PubChem CID: 2737809

CALCULATED PROPERTIES

• Acid pKa: 8.331903
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.29026413
• LogD (pH = 7.4): 0.24309568
• Log P: 0.2909
• Molar Refractivity: 39.6819 cm^3
• Polarizability: 16.391863 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230°C; 226-230°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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: 96%; 98%