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

• ChemBase ID: 99407
• Molecular Formular: C9H10BFO4
• Molecular Mass: 211.9827032
• Monoisotopic Mass: 212.06561742
• SMILES: B(c1c(c(ccc1)C(=O)OCC)F)(O)O
• Canonical SMILES: CCOC(=O)c1cccc(c1F)B(O)O
• InChI: InChI=1S/C9H10BFO4/c1-2-15-9(12)6-4-3-5-7(8(6)11)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: KFBWIVWAJRBVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxycarbonyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-2-fluorophenylboronic acid
• Synonyms: Ethyl 3-borono-2-fluorobenzoate; 3-(Ethoxycarbonyl)-2-fluorobenzeneboronic acid; 3-Ethoxycarbonyl-2-fluorobenzeneboronic acid; 2-FLUORO-3-(ETHOXYCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-52-3
• MDL Number: MFCD08064050
• PubChem SID: 162085675
• PubChem CID: 44717653

CALCULATED PROPERTIES

• Acid pKa: 8.047294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2681768
• LogD (pH = 7.4): 2.1815617
• Log P: 2.2694
• Molar Refractivity: 47.5938 cm^3
• Polarizability: 19.562983 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: 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%; 98%