potassium [4-(ethylsulfanyl)phenyl]trifluoroboranuide

• ChemBase ID: 94393
• Molecular Formular: C8H9BF3KS
• Molecular Mass: 244.1265696
• Monoisotopic Mass: 244.01071803
• SMILES: [K+].[B-](c1ccc(cc1)SCC)(F)(F)F
• Canonical SMILES: F[B-](c1ccc(cc1)SCC)(F)F.[K+]
• InChI: InChI=1S/C8H9BF3S.K/c1-2-13-8-5-3-7(4-6-8)9(10,11)12;/h3-6H,2H2,1H3;/q-1;+1
• InChIKey: BVLNLNRSQDZWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(ethylsulfanyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [4-(ethylsulfanyl)phenyl]trifluoroboranuide; potassium [4-(ethylsulfanyl)phenyl]trifluoroboranuide
• Synonyms: Potassium (4-ethylthiophenyl)trifluoroborate 96%; Potassium 4-(ethylthio)phenyltrifluoroborate; 4-(乙基硫代)苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-75-5
• MDL Number: MFCD04115771
• PubChem SID: 162081047
• PubChem CID: 44717235

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.02
• LogD (pH = 7.4): 3.02
• Log P: 3.02
• Molar Refractivity: 47.5349 cm^3
• Polarizability: 18.542797 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°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%