[3-fluoro-4-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 96881
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: B(c1cc(c(cc1)C(=O)Nc1ccccc1)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)Nc1ccccc1
• InChI: InChI=1S/C13H11BFNO3/c15-12-8-9(14(18)19)6-7-11(12)13(17)16-10-4-2-1-3-5-10/h1-8,18-19H,(H,16,17)
• InChIKey: FVSONGWHQODJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(phenylaminocarbonyl)phenylboronic acid; 3-Fluoro-4-(phenylcarbamoyl)benzeneboronic acid; 4-Borono-2-fluoro-N-phenylbenzamide; 3-Fluoro-4-(phenylcarbamoyl)benzeneboronic acid 98%; 3-氟-4-(苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874288-40-1
• MDL Number: MFCD08436025
• PubChem SID: 162083525
• PubChem CID: 44717468

CALCULATED PROPERTIES

• Acid pKa: 8.415582
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8346758
• LogD (pH = 7.4): 2.7954059
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.823317 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C; 219-221°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: 98%