tetrafluoroboranuide; trimethylsulfanium

• ChemBase ID: 136684
• Molecular Formular: C3H9BF4S
• Molecular Mass: 163.9731728
• Monoisotopic Mass: 164.04541457
• SMILES: [B-](F)(F)(F)F.C[S+](C)C
• Canonical SMILES: F[B-](F)(F)F.C[S+](C)C
• InChI: InChI=1S/C3H9S.BF4/c1-4(2)3;2-1(3,4)5/h1-3H3;/q+1;-1
• InChIKey: RNBNWTAKWJKQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoroboranuide; trimethylsulfanium
• IUPAC Traditional name: trimethylsulfonium tetrafluoroborate
• Synonyms: Trimethylsulfonium tetrafluoroborate; 三甲基四氟硼酸硫鎓

Database IDs

• CAS Number: 676-88-0
• EC Number: 211-632-3
• MDL Number: MFCD00031582
• Beilstein Number: 3708437
• PubChem SID: 162230954
• PubChem CID: 3083643

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.13
• LogD (pH = 7.4): -1.13
• Log P: -1.13
• Molar Refractivity: 6.0052 cm^3
• Polarizability: 3.1085358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C; 214-218°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C3H9BF4S

DETAILS

Sigma Aldrich - 740489

包装
5 g in glass bottle

REFERENCES

• Methylene transfer agent, cf Trimethylsulfonium iodide, A12639.