tetrabutylazanium chloride

• ChemBase ID: 73584
• Molecular Formular: C16H36ClN
• Molecular Mass: 277.91674
• Monoisotopic Mass: 277.25362784
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]
• InChI: InChI=1S/C16H36N.ClH/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: NHGXDBSUJJNIRV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium chloride
• IUPAC Traditional name: tetrabutylammonium ion chloride; tetrabutylammonium chloride
• Synonyms: Tetra-n-butylammonium chloride hydrate; Tetrabutylammonium chloride solution; Tetrabutylammonium chloride, 50% aqueous solution; Tetra-n-butylammonium chloride (up to ca 15% bromide); TBAC; Tetrabutylammonium chloride 95%; TETRABUTYLAMMONIUM CHLORIDE; Tetrabutylammonium chloride; 四正丁基氯化铵水合物; 四丁基氯化铵 溶液; 四正丁基氯化铵 (最高含15%溴化物); 四丁基氯化铵

Database IDs

• CAS Number: 37451-68-6; 1112-67-0
• EC Number: 214-195-7
• MDL Number: MFCD00011635
• Beilstein Number: 3571227
• PubChem SID: 24888789; 162038503; 24888781; 24888794
• PubChem CID: 70681

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble20 mg/mL, clear, colorless
• Apperance: Crystalline
• Melting Point: 73-75°C; ca 70°C
• Flash Point: 113 °C; 235.4 °F
• Absorption Wavelength: λ: 220 nm Amax: 0.05; λ: 230 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 Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic; Irritant/Light Sensitive/Store under Nitrogen
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; 36/38
• Safety Statements: 26; 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~95%; ≥97.0% (NT); ≥99.0%; ≥99.0% (AT); 95% ex total halide
• Grade: for ion pair chromatography
• Suitability: corresponds to standard for filter test
• Impurities: ≤1% water
• Quality: ampule
• λ: 10 % in H2O; in concentrate
• Linear Formula: [CH3(CH2)3]4NCl
• Empirical Formula (Hill Notation): C16H36ClN

DETAILS

MP Biomedicals - 02152102

Purity: ~95%
Crystalline Phase transfer catalyst

Sigma Aldrich - 86870

Packaging
25, 100, 500 g in poly bottle

Sigma Aldrich - 86862

Packaging
concentrate (~0.33 M) in ampules for 6x1 l 0.005 M ready-to-use solution

REFERENCES

• Phase-transfer catalyst (see Appendix 2) used in the N-alkylation of ureas: Monatsh., 123, 599 (1994).
• For improved phase-transfer alkylation of ethyl acetoacetate and diethyl malonate using toluene-water, see: Org. Prep. Proced. Int., 26, 469 (1994).