potassium trifluoro[3-(methylsulfanyl)phenyl]boranuide

• ChemBase ID: 93994
• Molecular Formular: C7H7BF3KS
• Molecular Mass: 230.0999896
• Monoisotopic Mass: 229.99506796
• SMILES: [B-](c1cc(ccc1)SC)(F)(F)F.[K+]
• Canonical SMILES: CSc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3S.K/c1-12-7-4-2-3-6(5-7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: KYUGCBOZKRZMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-(methylsulfanyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[3-(methylsulfanyl)phenyl]boranuide
• Synonyms: Potassium (3-methylthiophenyl)trifluoroborate

Database IDs

• CAS Number: 850623-48-2
• MDL Number: MFCD04115747
• PubChem SID: 162080649
• PubChem CID: 23716866

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: 16.728285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-78°C

Safety Information

• Storage Warning: Irritant