{3-[(4-fluorophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 94006
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C13H11BFNO3/c15-11-4-6-12(7-5-11)16-13(17)9-2-1-3-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: CKFWDDBBHPLQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Borono-N-(4-fluorophenyl)benzamide; 3-(4-Fluorophenylcarbamoyl)benzeneboronic acid; [3-(4-FLUOROPHENYL)AMINOCARBONYLPHENYL]BORONIC ACID; 3-[(4-Fluorophenyl)aminocarbonyl]benzeneboronic acid; 3-(4-氟苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-35-0
• MDL Number: MFCD04115712
• PubChem SID: 162080661
• PubChem CID: 2782894

CALCULATED PROPERTIES

• Acid pKa: 8.599173
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8348563
• LogD (pH = 7.4): 2.8087192
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.820297 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-238°C; 232-238°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: 97%; 98%