[3-(trifluoroacetamido)phenyl]boronic acid

• ChemBase ID: 98076
• Molecular Formular: C8H7BF3NO3
• Molecular Mass: 232.9522896
• Monoisotopic Mass: 233.04710815
• SMILES: B(c1cc(ccc1)NC(=O)C(F)(F)F)(O)O
• Canonical SMILES: O=C(C(F)(F)F)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H7BF3NO3/c10-8(11,12)7(14)13-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H,13,14)
• InChIKey: NCOITLDGNKHMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoroacetamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(trifluoroacetamido)phenylboronic acid
• Synonyms: 3-(2,2,2-Trifluroacetamido)benzeneboronic acid 98%; 3-(2,2,2-Trifluoroacetamido)benzeneboronic acid; 3-(2,2,2-三氟乙酰氨基)苯硼酸

Database IDs

• CAS Number: 88978-20-5
• MDL Number: MFCD08235083
• PubChem SID: 162084542
• PubChem CID: 44717592

CALCULATED PROPERTIES

• Acid pKa: 8.672176
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0763097
• LogD (pH = 7.4): 2.0541089
• Log P: 2.0766
• Molar Refractivity: 46.4767 cm^3
• Polarizability: 17.959116 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-293°C; 290-293°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%