[4-(butoxycarbonyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 299137
• Molecular Formular: C11H14BFO4
• Molecular Mass: 240.0358632
• Monoisotopic Mass: 240.09691755
• SMILES: C(CCC)OC(=O)c1cc(c(cc1)B(O)O)F
• Canonical SMILES: CCCCOC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C11H14BFO4/c1-2-3-6-17-11(14)8-4-5-9(12(15)16)10(13)7-8/h4-5,7,15-16H,2-3,6H2,1H3
• InChIKey: WFBGOZFCSIXYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butoxycarbonyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(butoxycarbonyl)-2-fluorophenylboronic acid
• Synonyms: 4-n-Butoxycarbonyl-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD20134178
• PubChem SID: 180684668
• PubChem CID: 73996164

CALCULATED PROPERTIES

• Acid pKa: 7.975319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1328566
• LogD (pH = 7.4): 3.0323317
• Log P: 3.1343
• Molar Refractivity: 56.7188 cm^3
• Polarizability: 23.208397 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%