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

• ChemBase ID: 32735
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: c1(c(cc(cc1)C(=O)OCC)F)B(O)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,13-14H,2H2,1H3
• InChIKey: HBXIRLABZXFDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxycarbonyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-4-ethoxycarbonylphenylboronic acid; 4-Ethoxycarbonyl-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD08458482
• PubChem SID: 160996042
• PubChem CID: 46736808

CALCULATED PROPERTIES

• Acid pKa: 7.975362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2679567
• LogD (pH = 7.4): 2.1674407
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.562588 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%