[3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 98058
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(c(cc1)F)C(=O)NC(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)NC(C)(C)C)F)O
• InChI: InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-6-7(12(16)17)4-5-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: KHTWLZNHMILCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874219-26-8
• MDL Number: MFCD08235045
• PubChem SID: 162084524
• PubChem CID: 44717587

CALCULATED PROPERTIES

• Acid pKa: 8.660119
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5104014
• LogD (pH = 7.4): 1.4875959
• Log P: 1.5107
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 23.446527 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C; 218-220°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%