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

• ChemBase ID: 299026
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: C(C)(C)(C)NC(=O)c1cc(c(cc1)B(O)O)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)B(O)O)NC(C)(C)C
• InChI: InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)7-4-5-8(12(16)17)9(13)6-7/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: HDEGOSOYAHBPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 4-tert-Butylcarbamoyl-2-fluorobenzeneboronic acid

Database IDs

• CAS Number: 874289-35-7
• MDL Number: MFCD20040285
• PubChem SID: 180684557
• PubChem CID: 73996077

CALCULATED PROPERTIES

• Acid pKa: 8.055308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.509499
• LogD (pH = 7.4): 1.4243121
• Log P: 1.5107
• Molar Refractivity: 58.6006 cm^3
• Polarizability: 23.44844 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%