potassium trifluoro(2-methanesulfonylphenyl)boranuide

• ChemBase ID: 93985
• Molecular Formular: C7H7BF3KO2S
• Molecular Mass: 262.0987896
• Monoisotopic Mass: 261.9848972
• SMILES: [B-](c1ccccc1S(=O)(=O)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccccc1S(=O)(=O)C)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O2S.K/c1-14(12,13)7-5-3-2-4-6(7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: XWXDHUNDHNZMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-methanesulfonylphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-methanesulfonylphenyl)boranuide; potassium ion trifluoro(2-methanesulfonylphenyl)boranuide
• Synonyms: Potassium 2-(methanesulfonyl)phenyltrifluoroborate; Potassium 2-(methylsulfonyl)phenyltrifluoroborate; Potassium (2-methysulphonylphenyl)trifluoroborate; 2-(甲基磺酰基)苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-65-3
• MDL Number: MFCD04115760
• PubChem SID: 162080640
• PubChem CID: 23716860

CALCULATED PROPERTIES

• Acid pKa: 19.724195
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9015
• LogD (pH = 7.4): 0.9015
• Log P: 0.9015
• Molar Refractivity: 43.9818 cm^3
• Polarizability: 18.019697 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-84°C; 78-84°C

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-P501A

Product Information

• Purity: 96%