potassium trifluoro[2-(methylsulfanyl)phenyl]boranuide

• ChemBase ID: 94368
• Molecular Formular: C7H7BF3KS
• Molecular Mass: 230.0999896
• Monoisotopic Mass: 229.99506796
• SMILES: [B-](c1c(cccc1)SC)(F)(F)F.[K+]
• Canonical SMILES: CSc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3S.K/c1-12-7-5-3-2-4-6(7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: ACOYJOWMHXJLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[2-(methylsulfanyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[2-(methylsulfanyl)phenyl]boranuide; potassium trifluoro[2-(methylsulfanyl)phenyl]boranuide
• Synonyms: Potassium (2-methylthiophenyl)trifluoroborate 96%; Potassium 2-methylthiophenyltrifluoroborate; 2-甲基硫代苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-77-7
• MDL Number: MFCD04115773
• PubChem SID: 162081022
• PubChem CID: 44717213

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.785
• LogD (pH = 7.4): 2.785
• Log P: 2.785
• Molar Refractivity: 42.7371 cm^3
• Polarizability: 16.729023 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-276°C; 274-276°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%