potassium trifluoro(3-methanesulfonamidophenyl)boranuide

• ChemBase ID: 93986
• Molecular Formular: C7H8BF3KNO2S
• Molecular Mass: 277.1134296
• Monoisotopic Mass: 276.99579624
• SMILES: [B-](c1cc(ccc1)NS(=O)(=O)C)(F)(F)F.[K+]
• Canonical SMILES: CS(=O)(=O)Nc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H8BF3NO2S.K/c1-15(13,14)12-7-4-2-3-6(5-7)8(9,10)11;/h2-5,12H,1H3;/q-1;+1
• InChIKey: BEFKEEZRFRQEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-methanesulfonamidophenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(3-methanesulfonamidophenyl)boranuide; potassium trifluoro(3-methanesulfonamidophenyl)boranuide
• Synonyms: Potassium (3-methanesulphonylaminophenyl)trifluoroborate; Potassium 3-(methanesulfonylamino)phenyltrifluoroborate; Potassium 3-(methylsulfonylamino)phenyltrifluoroborate; 3-(甲基磺酰胺基)苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-67-5
• MDL Number: MFCD04115762
• PubChem SID: 162080641
• PubChem CID: 23716861

CALCULATED PROPERTIES

• Acid pKa: 10.279851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63619334
• LogD (pH = 7.4): 0.63566893
• Log P: 0.6362
• Molar Refractivity: 46.6614 cm^3
• Polarizability: 19.21928 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-190°C; 180-190°C

Safety Information

• Storage Warning: Irritant
• 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: 96%