di-tert-butyl(methyl)phosphanium; tetrafluoroboranuide

• ChemBase ID: 136581
• Molecular Formular: C9H21BF4P
• Molecular Mass: 247.0414138
• Monoisotopic Mass: 247.14100558
• SMILES: [B-](F)(F)(F)F.CC(C)(C)[P+](C)C(C)(C)C
• Canonical SMILES: CC([P+](C(C)(C)C)C)(C)C.F[B-](F)(F)F
• InChI: InChI=1S/C9H21P.BF4/c1-8(2,3)10(7)9(4,5)6;2-1(3,4)5/h1-7H3;/q;-1/p+1
• InChIKey: BRDLRXCAHKUWJS-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl(methyl)phosphanium; tetrafluoroboranuide
• IUPAC Traditional name: di-tert-butyl(methyl)phosphanium tetrafluoroborate
• Synonyms: (t-Bu)2PMeHBF4; Bis(1,1-dimethylethyl)methylphosphine tetrafluoroborate; Di-tert-butyl(methyl)phosphonium tetrafluoroborate; 二叔丁基甲基膦四氟化硼酸盐

Database IDs

• CAS Number: 870777-30-3
• MDL Number: MFCD03840579
• PubChem SID: 24883295; 162230851; 24883929
• PubChem CID: 11413958

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6419821
• LogD (pH = 7.4): 1.6454992
• Log P: 2.0824
• Molar Refractivity: 50.5537 cm^3
• Polarizability: 20.420876 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)
• pH: 1.79 (1% in solution)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H22BF4P

DETAILS

Sigma Aldrich - 643777

Application
The phosphonium salt is used for Pd catalyzed cross coupling reaction.
Packaging
1, 5 g in glass bottle