[2-fluoro-4-(propoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 299052
• Molecular Formular: C10H12BFO4
• Molecular Mass: 226.0092832
• Monoisotopic Mass: 226.08126748
• SMILES: B(c1ccc(cc1F)C(=O)OCCC)(O)O
• Canonical SMILES: CCCOC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C10H12BFO4/c1-2-5-16-10(13)7-3-4-8(11(14)15)9(12)6-7/h3-4,6,14-15H,2,5H2,1H3
• InChIKey: YTBSEIYPTHGQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(propoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(propoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-4-(n-propoxycarbonyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125122
• PubChem SID: 180684583
• PubChem CID: 73996097

CALCULATED PROPERTIES

• Acid pKa: 7.9753203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7365565
• LogD (pH = 7.4): 2.6360319
• Log P: 2.738
• Molar Refractivity: 52.1178 cm^3
• Polarizability: 21.383854 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• 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%