[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 96907
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(ccc1F)C(=O)NC(C)(C)C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)F)NC(C)(C)C
• InChI: InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: KKSGPXWRHLBCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(tert-butylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 5-(tert-Butylcarbamoyl)-2-fluorobenzeneboronic acid 98%; (5-(tert-Butylcarbamoyl)-2-fluorophenyl)boronic acid; N-tert-Butyl 3-borono-4-fluorobenzamide; 5-tert-Butylcarbamoyl-2-fluorophenylboronic acid; 5-tert-Butylcarbamoyl-2-fluorobenzeneboronic acid; 5-叔丁基氨甲酰基-2-氟苯硼酸

Database IDs

• CAS Number: 874289-51-7
• MDL Number: MFCD08436054
• PubChem SID: 162083551
• PubChem CID: 44717479

CALCULATED PROPERTIES

• Acid pKa: 8.056819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5095031
• LogD (pH = 7.4): 1.4245918
• Log P: 1.5107
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 23.447035 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°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: 97%