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

• ChemBase ID: 299289
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: B(c1cccc(c1F)C(=O)OC)(O)O
• Canonical SMILES: COC(=O)c1cccc(c1F)B(O)O
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,12-13H,1H3
• InChIKey: ZWNQFICBQZRXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-3-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-3-(methoxycarbonyl)benzeneboronic acid; 2-FLUORO-3-METHOXYCARBONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 957120-79-5
• MDL Number: MFCD07374985
• PubChem SID: 180684820
• PubChem CID: 45789844

CALCULATED PROPERTIES

• Acid pKa: 8.047436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9256772
• LogD (pH = 7.4): 1.8390876
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.745783 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• 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%; 98%