potassium trifluoro[3-(sulfanylmethyl)phenyl]boranuide

• ChemBase ID: 298207
• Molecular Formular: C7H7BF3KS
• Molecular Mass: 230.0999896
• Monoisotopic Mass: 229.99506796
• SMILES: [B-](c1cccc(c1)CS)(F)(F)F.[K+]
• Canonical SMILES: SCc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3S.K/c9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-4,12H,5H2;/q-1;+1
• InChIKey: LPIKKDJDIYQXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[3-(sulfanylmethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[3-(sulfanylmethyl)phenyl]boranuide
• Synonyms: Potassium 3-methylthiophenyltrifluoroborate; 3-甲基硫代苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-48-2
• MDL Number: MFCD04115747
• PubChem SID: 180683738
• PubChem CID: 73995395

CALCULATED PROPERTIES

• Acid pKa: 9.932108
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3959854
• LogD (pH = 7.4): 2.3948476
• Log P: 2.396
• Molar Refractivity: 42.8227 cm^3
• Polarizability: 16.73945 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

• 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%