Encyclopedia / Catalysts / Pharmaceutical Intermediates / Organic Intermediate

Benzyltriethylammonium chloride

CAS：56-37-1
MW:227.77348
MF：C13H22ClN

Hydrochloride salt of benzyltriethylammonium which acts as a phase-transfer catalyst in chemical reactions.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Benzyltriethylammonium chloride

1.2 Synonyms: benzenemethanaminium, N,N,N-triethyl-, chloride; Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1); Benzyl triethyl ammonium chloride; Benzyl triethylammonium chloride; BENZYL TRIMETHYL AMMONIUM CHLORIDE (BTMAC50) SURFACTANT; BENZYL TRIMETHYL AMMONIUM CHLORIDE (BTMAC60) SURFACTANT; Benzyltriethylammoni; benzyltriethyl-ammoniuchloride; Benzyltriethylammoniumchlor; Benzyltriethylammoniumchlorid; BENZYLTRIETYLAMMONIUM CHLORIDE; BTEAC; BTMAC; EINECS 200-300-3; MFCD00011782; N,N,N-Triethylbenzenemethanaminium chloride; N-benzyl-N,N,N-triethylammonium chloride; N-Benzyl-N,N-diethylethanaminium chloride; N-benzyl-N,N-triethylethanaminium chloride; N-benzyltriethylammonium chloride; TEBA; TEBAC; TRIETHYLBENZYLAMMONIUM CHLORIDE; triethyl-benzylammonium chloride; TRIMETHYLBENZYLAMMONIUM CHLORIDE; UNII-46WDQ3ADML;

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1.3 CAS No.: 56-37-1

1.4 CID: 66133

1.5 EINECS: 200-270-1

1.6 Molecular Formula: C13H22ClN

1.7 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

1.8 InChkey: HTZCNXWZYVXIMZ-UHFFFAOYSA-M

1.9 Canonical Smiles: CC[N+](CC)(CC)CC1=CC=CC=C1.[Cl-]

1.10 Isomers Smiles: CC[N+](CC)(CC)CC1=CC=CC=C1.[Cl-]

2. Properties

2.1 Solubility: H2O: 0.1?g/mL, clear

2.2 Appearance: White to off white crystalline powder

2.3 Storage: Hygroscopic. Ambient temperatures.

2.4 Chemical Properties: whitetolightyellowcrystalpowde

2.5 Color/Form: White to beige

2.6 PH: 6-8 (100g/l, H2O, 20℃)

2.7 Water Solubility: 700 g/L (20 oC)

2.8 Stability: Stable. Incompatible with strong oxidizing agents.

2.9 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Description: Benzyltriethylammonium chloride (CAS 56-37-1) is a chemical compound that appears as a white crystalline powder. Its basic structure consists of a benzyl group attached to a triethylammonium cation, with a chloride anion. This compound is soluble in water and forms a clear solution. It has a molecular weight of 263.85 g/mol and a melting point of 91-94°C. Benzyltriethylammonium chloride is odorless and has no specific taste.

Applicable Fields
Organic Synthesis: Benzyltriethylammonium chloride is commonly used as a phase-transfer catalyst in organic synthesis reactions. Its mechanism of action involves facilitating the transfer of reactants between immiscible phases, such as aqueous and organic solvents. This allows for more efficient reactions and increased yields.

Storage Conditions
Store in a cool, dry place.

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3.2 Usage: Hydrochloride salt of benzyltriethylammonium which acts as a phase-transfer catalyst in chemical reactions.

4. Safety and Handling

4.1 Safety Profile: Poison by intravenous route.When heated to decomposition it emits toxic vapors ofNOx and Cl??. Benzyltriethylammonium chloride Preparation Products And Raw materials Preparation Products

4.2 Safety: Hazard Codes of?Benzyltriethylammonium chloride (CAS NO.56-37-1):?Xn,Xi
Risk Statements: 36/37/38-20/21/22?
R36/37/38:I rritating to eyes, respiratory system and skin.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: BO8400000
F: 3
HS Code: 29239000

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4.3 Sensitive: Hygroscopic

4.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	18mg/kg (18mg/kg)	?	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01867,
rat	LD50	oral	2219mg/kg (2219mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl,

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

56-37-1Total: 5 Synthesis Route

100-44-7 176 Suppliers

56-37-1 338 Suppliers

138554-42-4

56-37-1 338 Suppliers

157033-41-5

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8. Precursor and Product

precursor:

138554-42-4

100-44-7

121-44-8

3459-92-5

554-68-7

product:

613-62-7

77794-93-5

946-80-5

7700-27-8

63348-55-0

88-17-5

16273-37-3

65148-70-1

716-79-0

5400-94-2

9. Computed Properties

Molecular Weight：227.77348g/mol
Molecular Formula：C₁₃H₂₂ClN
Compound Is Canonicalized：True
XLogP3-AA：227.1440774
Monoisotopic Mass：227.1440774
Complexity：135
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：0
Heavy Atom Count：：15
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2
CACTVS Substructure Key Fingerprint：AAADceByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: Benzyltriethylammonium chloride is used as a catalyst in the preparation of 2-phenylbutyronitrile from phenyl acetonitrile. It is involved in the Knoevenagel condensation of carbonyl compounds with active methylene compounds to give olefinic products. It acts as a phase transfer catalyst used in the alkylation reaction. It reacts with 1H-Pyridine-2-thione to get 2-Benzylsulfanyl-pyridine.

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BRN: 3574984

Chemical Properties: whitetolightyellowcrystalpowde

Uses: Hydrochloride salt of benzyltriethylammonium which acts as a phase-transfer catalyst in chemical reactions.

Safety Profile: Poison by intravenous route.When heated to decomposition it emits toxic vapors ofNOx and Cl??.

11. Toltal 297 Suppliers View more

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Wuhan Fortuna Chemical Co., Ltd.

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Baoji Guokang Healthchem co.,ltd

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Hebei Crovell Biotech Co. Ltd

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12. Related Questions

: What are the Safety Considerations and Applications of Benzyltriethylammonium Chloride in Medicinal Chemistry?General Description Benzyltriethylammonium chloride is a crucial component in medicinal chemistry, aiding in the synthesis of complex molecules with therapeutic potential, particularly in the creation..; What is the purpose Introduction: BenzyltrietHylammonium Chloride is an important daily ammonium salt compound with extensive use and application fields. This article aims to explore the various uses and functions of Be..; What are the properties, synthesis, and applications of Benzyltriethylammonium chloride (TBAC)?Introduction Benzyltriethylammonium chloride (TBAC) is an important quaternary ammonium salt compound. It contains a quaternary ammonium ion and a benzyl group, and it has good solubility and stabilit..; How is benzyltriethylammonium chloride produced? Benzyltriethyl-ammonium chloride, English name Benzyltriethyl-ammoniumchloride, TEBA for short, molecular formula C13H22ClN, relative molecular mass 228.78, white crystal or powder, easy to absorb mo..

13. Realated Product Infomation