{2-fluoro-4-[(propan-2-yloxy)carbonyl]phenyl}boronic acid

• ChemBase ID: 299153
• Molecular Formular: C10H12BFO4
• Molecular Mass: 226.0092832
• Monoisotopic Mass: 226.08126748
• SMILES: Fc1c(ccc(c1)C(=O)OC(C)C)B(O)O
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)F)B(O)O)C
• InChI: InChI=1S/C10H12BFO4/c1-6(2)16-10(13)7-3-4-8(11(14)15)9(12)5-7/h3-6,14-15H,1-2H3
• InChIKey: MFSOQYCPWLNQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-4-[(propan-2-yloxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-4-(isopropoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-4-(isopropoxycarbonyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125173
• PubChem SID: 180684684
• PubChem CID: 73996176

CALCULATED PROPERTIES

• Acid pKa: 7.9747863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6810548
• LogD (pH = 7.4): 2.58042
• Log P: 2.6825
• Molar Refractivity: 52.0126 cm^3
• Polarizability: 21.383825 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• 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%