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

• ChemBase ID: 94315
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: O=C(c1ccc(cc1)B(O)O)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H11BFNO3/c15-11-5-7-12(8-6-11)16-13(17)9-1-3-10(4-2-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: HIHZUEQBMMAFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: N-4-Fluorophenyl 4-boronobenzamide; 4-(4-Fluorophenylcarbamoyl)benzeneboronic acid; 4-[(4-FLUOROPHENYL)AMINOCARBONYL]BENZENEBORONIC ACID; 4-[(4-Fluorophenyl)aminocarbonyl]benzeneboronic acid 97%; 4-(4-氟苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-27-3
• MDL Number: MFCD06659878
• PubChem SID: 162080969
• PubChem CID: 44717197

CALCULATED PROPERTIES

• Acid pKa: 8.544475
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8348103
• LogD (pH = 7.4): 2.8052835
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.821146 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-240°C; 234-240°C

Safety Information

• Storage Warning: Harmful
• 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%