[3-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 298775
• Molecular Formular: C13H11BFNO3
• Molecular Mass: 259.0407432
• Monoisotopic Mass: 259.08160184
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccccc1)B(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H11BFNO3/c15-11-7-9(6-10(8-11)14(18)19)13(17)16-12-4-2-1-3-5-12/h1-8,18-19H,(H,16,17)
• InChIKey: CFLAFRJATGAGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(phenylcarbamoyl)phenylboronic acid; 3-Fluoro-5-phenylcarbamoylbenzeneboronic acid; 3-氟-5-苯基甲酰胺基苯硼酸

Database IDs

• MDL Number: MFCD20265291
• PubChem SID: 180684306
• PubChem CID: 73995873

CALCULATED PROPERTIES

• Acid pKa: 8.434833
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8346984
• LogD (pH = 7.4): 2.7970593
• Log P: 2.8352
• Molar Refractivity: 66.3534 cm^3
• Polarizability: 25.82118 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%