(4-carbamoyl-3-fluorophenyl)boronic acid

• ChemBase ID: 99478
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1cc(c(cc1)C(=O)N)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)F)C(=O)N)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
• InChIKey: LKXXEWDYAWOZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-carbamoyl-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-carbamoyl-3-fluorophenylboronic acid
• Synonyms: 4-Borono-2-fluorobenzamide; 4-Carbamoyl-3-fluorobenzeneboronic acid 96%; 4-Carbamoyl-3-fluorophenylboronic acid; 4-Carbamoyl-3-fluorobenzeneboronic acid; (4-Carbamoyl-3-fluorophenyl)boronic acid; 4-氨基甲酰基-3-氟苯硼酸

Database IDs

• CAS Number: 874288-39-8
• MDL Number: MFCD09258667
• PubChem SID: 162085743
• PubChem CID: 44717670

CALCULATED PROPERTIES

• Acid pKa: 8.47353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42994115
• LogD (pH = 7.4): 0.39538303
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.163578 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%