(2-fluoro-4-methanesulfonylphenyl)boronic acid

• ChemBase ID: 99466
• Molecular Formular: C7H8BFO4S
• Molecular Mass: 218.0104232
• Monoisotopic Mass: 218.02203836
• SMILES: B(c1c(cc(cc1)S(=O)(=O)C)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1F)S(=O)(=O)C)O
• InChI: InChI=1S/C7H8BFO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
• InChIKey: VTSHDQJNJIIHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-methanesulfonylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-methanesulfonylphenylboronic acid
• Synonyms: 2-Fluoro-4-(methylsulphonyl)benzeneboronic acid 98%; 2-Fluoro-4-(methylsulfonyl)benzeneboronic acid; 2-Fluoro-4-(methylsulfonyl)phenylboronic acid; 2-氟-4-(甲基磺酰基)苯硼酸

Database IDs

• CAS Number: 957060-85-4
• MDL Number: MFCD09027248
• PubChem SID: 162085731
• PubChem CID: 44717666

CALCULATED PROPERTIES

• Acid pKa: 7.9035726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5493979
• LogD (pH = 7.4): 0.4330821
• Log P: 0.5511
• Molar Refractivity: 44.8235 cm^3
• Polarizability: 19.331278 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-168°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%