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

• ChemBase ID: 97959
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: B(c1cc(c(cc1)F)C(=O)Nc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)Nc1ccccc1)F)O
• InChI: InChI=1S/C13H11BFNO3/c15-12-7-6-9(14(18)19)8-11(12)13(17)16-10-4-2-1-3-5-10/h1-8,18-19H,(H,16,17)
• InChIKey: KHFWXFSYCGFPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 5-Borono-2-fluoro-N-phenylbenzamide; 4-Fluoro-3-(phenylcarbamoyl)benzeneboronic acid 98%; 4-Fluoro-3-(phenylcarbamoyl)benzeneboronic acid; 4-氟-3-(苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874219-33-7
• MDL Number: MFCD08235052
• PubChem SID: 162084436
• PubChem CID: 44717533

CALCULATED PROPERTIES

• Acid pKa: 8.65048
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8348947
• LogD (pH = 7.4): 2.8115914
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.82173 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254°C; 252-254°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%