[2-fluoro-3-(propoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 299232
• Molecular Formular: C10H12BFO4
• Molecular Mass: 226.0092832
• Monoisotopic Mass: 226.08126748
• SMILES: B(c1cccc(c1F)C(=O)OCCC)(O)O
• Canonical SMILES: CCCOC(=O)c1cccc(c1F)B(O)O
• InChI: InChI=1S/C10H12BFO4/c1-2-6-16-10(13)7-4-3-5-8(9(7)12)11(14)15/h3-5,14-15H,2,6H2,1H3
• InChIKey: FQBCBIGYHUGCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(propoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-(propoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-3-(propoxycarbonyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22682847
• PubChem SID: 180684763
• PubChem CID: 73996215

CALCULATED PROPERTIES

• Acid pKa: 8.047285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7367768
• LogD (pH = 7.4): 2.65016
• Log P: 2.738
• Molar Refractivity: 52.1178 cm^3
• Polarizability: 21.384253 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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-P501

Product Information

• Purity: 97%