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

• ChemBase ID: 99468
• Molecular Formular: C7H8BFO2S
• Molecular Mass: 186.0116232
• Monoisotopic Mass: 186.03220912
• SMILES: B(c1c(cc(cc1)SC)F)(O)O
• Canonical SMILES: CSc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C7H8BFO2S/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
• InChIKey: OUFPJVWVFXZKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(methylsulfanyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(methylsulfanyl)phenylboronic acid
• Synonyms: 4-Borono-3-fluorothioanisole; 2-Fluoro-4-(methylthio)benzeneboronic acid 98%

Database IDs

• CAS Number: 957060-84-3
• MDL Number: MFCD09027247
• PubChem SID: 162085733
• PubChem CID: 44717667

CALCULATED PROPERTIES

• Acid pKa: 8.20606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4337509
• LogD (pH = 7.4): 2.3718343
• Log P: 2.4346
• Molar Refractivity: 43.5788 cm^3
• Polarizability: 18.108387 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-123°C

Safety Information

• Storage Warning: Irritant/Keep Cold