benzyltriethylazanium chloride

• ChemBase ID: 69447
• Molecular Formular: C13H22ClN
• Molecular Mass: 227.77348
• Monoisotopic Mass: 227.14407739
• SMILES: [N+](CC)(CC)(CC)Cc1ccccc1.[Cl-]
• Canonical SMILES: CC[N+](Cc1ccccc1)(CC)CC.[Cl-]
• InChI: InChI=1S/C13H22N.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: HTZCNXWZYVXIMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriethylazanium chloride
• IUPAC Traditional name: benzyltriethylazanium chloride
• Synonyms: Benzyltriethylammonium chloride; N-Benzyl-N,N-diethylethanaminium chloride; Benzyltriethylammonium chloride 99%; Benzyl triethylammonium chloride; Benzyltriethylammoniumchloride; BTEAC; TEBA; 苄基三乙基氯化铵; 三乙基苄基氯化铵

Database IDs

• CAS Number: 56-37-1; 53-37-1
• EC Number: 200-270-1
• MDL Number: MFCD00011824
• Beilstein Number: 3574984
• PubChem SID: 24848786; 24848415; 162035173
• PubChem CID: 66133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1772702
• LogD (pH = 7.4): -1.1772702
• Log P: -1.1772702
• Molar Refractivity: 74.7601 cm^3
• Polarizability: 24.744455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 185-192(dec.)°C; 190-192 °C (dec.)(lit.); ca 190°C dec.
• Boiling Point: 444.8°C
• Flash Point: >275 °C; >275°C; >527 °F

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• RTECS: BO8275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: C6H5CH2N(Cl)(C2H5)3

DETAILS

Sigma Aldrich - 146552

Packaging
25, 100, 500 g in glass bottle

REFERENCES

• Phase-transfer catalyst (see Appendix 2) which has found wide application in the generation of carbenes from haloforms and related precursors: Org. Synth. Coll., 7, 12 (1990); 8, 223 (1993). Dihalocarbenes have been used to convert primary amines (t-butylamine) to isonitriles: Org. Synth. Coll., 6, 232 (1988), and in the dehydration of amides, thioamides and oximes to nitriles: Tetrahedron Lett., 2121 (1973). Ureas give cyanamides.
• For use in the formation of polysubstituted cyclopropanes by carbene-type addition to double bonds, see Ethyl chloroacetate, A15554.
• For use in the dialkylation of malonate esters to give cyclopropane derivatives, see: Synthesis, 54 (1985); Org. Synth. Coll., 7, 411 (1993).
• In combination with NaBr in acetonitrile, has been used for the mono-dealkylation of phosphonate diesters: Synthesis, 453 (1983).