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

• ChemBase ID: 298359
• Molecular Formular: C8H9BFNO3
• Molecular Mass: 196.9713632
• Monoisotopic Mass: 197.06595177
• SMILES: B(c1cc(cc(c1)F)CNC=O)(O)O
• Canonical SMILES: O=CNCc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C8H9BFNO3/c10-8-2-6(4-11-5-12)1-7(3-8)9(13)14/h1-3,5,13-14H,4H2,(H,11,12)
• InChIKey: UNCIHDDVEMAEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(formamidomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(formamidomethyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(methylaminocarbonyl)phenylboronic acid; 3-Fluoro-5-(methylcarbamoyl)benzeneboronic acid; 3-氟-5-(甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-63-7
• MDL Number: MFCD07363793
• PubChem SID: 180683890
• PubChem CID: 73995528

CALCULATED PROPERTIES

• Acid pKa: 8.564063
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6213274
• LogD (pH = 7.4): 0.59306115
• Log P: 0.6217
• Molar Refractivity: 44.2466 cm^3
• Polarizability: 18.175343 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: 26-37-60
• 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%