tetrabutylphosphanium bromide

• ChemBase ID: 112083
• Molecular Formular: C16H36BrP
• Molecular Mass: 339.334801
• Monoisotopic Mass: 338.17379978
• SMILES: [Br-].CCCC[P+](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[P+](CCCC)(CCCC)CCCC.[Br-]
• InChI: InChI=1S/C16H36P.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: RKHXQBLJXBGEKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylphosphanium bromide
• IUPAC Traditional name: tetrabutylphosphonium bromide
• Synonyms: TETRA BUTYL PHOSPHONIUM BROMIDE; Tetra-n-butylphosphonium bromide; Tetrabutylphosphonium bromide; 四正丁基溴化磷鎓; 四丁基溴化膦

Database IDs

• CAS Number: 3115-68-2
• EC Number: 221-487-8
• MDL Number: MFCD00011853
• Beilstein Number: 4160474
• PubChem SID: 24888829; 24851366; 162098210; 24888827
• PubChem CID: 76564

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5721793
• LogD (pH = 7.4): 5.5721793
• Log P: 5.5721793
• Molar Refractivity: 83.0876 cm^3
• Polarizability: 33.34857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 100-103°C; 102-104 °C; 99-103°C
• Flash Point: 290 °C; 554 °F
• Absorption Wavelength: λ: 240 nm Amax: 0.04; λ: 250 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TA2417000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3464; UN3464
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/22-24-37/38-41; 21/22-36/37/38; R:27
• Safety Statements: 26-27-36/37/39-45; 26-37/39; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H331-H315-H335-H318; H302-H311-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), 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 3464 6.1/PG 3

Product Information

• Purity: ≥98.0% (AT); ≥99.0% (AT); 98%; 99%
• Grade: for ion pair chromatography; puriss. p.a.; purum
• Suitability: corresponds to standard for filter test
• Ignition Residue: ≤2%
• λ: 10 % in H2O
• Linear Formula: (CH3CH2CH2CH2)4P(Br)

DETAILS

MP Biomedicals - 05222465

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 189138

Packaging
100, 500 g in poly bottle

REFERENCES

• Quaternary phosphonium salt, useful as a phase-transfer catalyst at high temperatures, at which nitrogen analogues tend to undergo elimination (see Appendix 2), e.g. as catalyst for the dealkoxycarbonylation of malonates and ?-keto esters by heating in stearic acid: Synthesis, 320 (1985).
• Has been used as an ionic liquid solvent in the regioselective O-alkylation of C/O ambident nucleophiles: Tetrahedron Lett., 33, 4435 (1992); see Tetra-n-butylammonium bromide, A10249.