{4-[(2-fluorophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 99376
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: B(c1ccc(cc1)C(=O)Nc1c(cccc1)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)Nc1ccccc1F
• InChI: InChI=1S/C13H11BFNO3/c15-11-3-1-2-4-12(11)16-13(17)9-5-7-10(8-6-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: IMEVTROIYKNWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-fluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-fluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Borono-N-(2-fluorophenyl)benzamide; 4-[(2-Fluorophenyl)carbamoyl]benzeneboronic acid 98%; 4-(2-Fluorophenylcarbamoyl)benzeneboronic acid; 4-(2-氟苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874288-06-9
• MDL Number: MFCD09027205
• PubChem SID: 162085644
• PubChem CID: 44717608

CALCULATED PROPERTIES

• Acid pKa: 8.543662
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8348095
• LogD (pH = 7.4): 2.8052294
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.822075 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: 98%