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

• ChemBase ID: 96943
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(c(cc1)C(=O)NC(C)(C)C)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1F)B(O)O)NC(C)(C)C
• InChI: InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: JTJHFZWCZVEKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-18-6
• MDL Number: MFCD08689525
• PubChem SID: 162083587
• PubChem CID: 44717406

CALCULATED PROPERTIES

• Acid pKa: 8.468833
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5102361
• LogD (pH = 7.4): 1.4753171
• Log P: 1.5107
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 23.448027 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C; 140-143°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%