CAS No.121-54-0,Benzethonium chloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	121-54-0
Name:	Benzethonium chloride
Article Data:	6

Formula:	C₂₇H₄₂ClNO₂
Molecular Weight:	448.089
Synonyms:	Phemeride;MED 81;Sanizol;Solamine;Neostelin green;Phemithyn;[[(Diisobutylphenoxy)ethoxy]ethyl] dimethyl benzyl ammonium chloride;Neostelin green (TN);Diapp;Ammonium, dimethylbenzyl[2-[2-[4-(1,1,3, 3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride;Benzethonium chloride (JP14/USP);Hyamine;Antiseptol (quaternary compound);Hyamine 1622;Hyamine (TN);Quatrachlor;Polymine D;BZT;Microklenz (TN);Kylacol;Phemerol Chloride;Inactisol;Benzethonium chloride 1622;p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium chloride;Disilyn;Benzyldimethyl[2-[2-[4-(1,1,3, 3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium chloride;Microklenz;[[(Diisobutyl)phenoxyethoxyethyl]dimethylbenzyl]ammonium chloride;Anti-Germ 77;Ammonium, benzyldimethyl[2-[2-[p-(1,1,3, 3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride;Phemerol;[2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium chloride;
EINECS:	204-479-9
Density:	0.998 g/mL at 20 °C
Melting Point:	162-164 °C(lit.)
Boiling Point:	162℃[at 101 325 Pa]
Solubility:	1-5 g/100 mL at 18 °C in water
Appearance:	white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-37/38-41-36-36/37/38-20/21/22
Safety:	26-36/39-24/25-36/37/39
Transport Information:	UN 1759
PSA:	18.46000
LogP:	3.07640

Synthetic route

: 5442-83-1
(p-tert-octylphenoxyethoxyethyl)dimethylamine

: 100-44-7
benzyl chloride

: 121-54-0
benzethonium cloride

Conditions

Conditions	Yield
With benzene
for 2h; Solvent; Reagent/catalyst; Reflux;	172.7 g
With 4-methyl-2-pentanone for 2h; Solvent; Temperature; Reagent/catalyst; Reflux;	172.7 g

: 135754-88-0
C27H42NO2(1+)*C20H24N2O2*C19H8Br4O5S(2-)*H(1+)

A: 121-54-0
benzethonium cloride

: 56-54-2, 130-95-0, 572-59-8, 572-60-1, 42151-59-7, 47342-58-5, 72402-50-7, 72402-51-8, 72402-52-9, 72402-53-0, 101143-86-6, 101143-87-7, 101143-88-8, 146925-10-2
quinine

C: 115-39-9
bromophenol blue

Conditions

Conditions	Yield
In dichloromethane Equilibrium constant;

...Expand

: 135754-90-4
C27H42NO2(1+)*C21H12Br4O5S(2-)*C20H24N2O2*H(1+)

A: 76-60-8
bromocresol green

B: 121-54-0
benzethonium cloride

: 56-54-2, 130-95-0, 572-59-8, 572-60-1, 42151-59-7, 47342-58-5, 72402-50-7, 72402-51-8, 72402-52-9, 72402-53-0, 101143-86-6, 101143-87-7, 101143-88-8, 146925-10-2
quinine

Conditions

Conditions	Yield
In dichloromethane Equilibrium constant;

...Expand

: 140-66-9
tert-octylphenol

: 121-54-0
benzethonium cloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: NaOH; water / 110 - 120 °C 2: 180 °C 3: benzene View Scheme
Multi-step reaction with 3 steps 1: N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide / water; toluene / 110 °C 2: N-benzyl-N,N,N-triethylammonium chloride / water / 3 h / 160 °C / Sealed tube 3: 2 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: potassium hydroxide; tetrabutylammomium bromide / 1-methyl-pyrrolidin-2-one; water / 205 °C 2: tetrabutylammomium bromide / water / 5 h / 130 °C / Sealed tube 3: 2 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide / water; toluene / 5 h / 110 °C 2: N-benzyl-N,N,N-triethylammonium chloride / water / 3 h / 160 °C / Sealed tube 3: 4-methyl-2-pentanone / 2 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: potassium hydroxide; tetrabutylammomium bromide / 1-methyl-pyrrolidin-2-one; water / 8 h / 205 °C 2: tetrabutylammomium bromide / water / 5 h / 130 °C / Sealed tube 3: 4-methyl-2-pentanone / 2 h / Reflux View Scheme

: 65925-28-2
1-[2-(2-chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene

: 121-54-0
benzethonium cloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 180 °C 2: benzene View Scheme
Multi-step reaction with 2 steps 1: N-benzyl-N,N,N-triethylammonium chloride / water / 3 h / 160 °C / Sealed tube 2: 2 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: N-benzyl-N,N,N-triethylammonium chloride / water / 3 h / 160 °C / Sealed tube 2: 4-methyl-2-pentanone / 2 h / Reflux View Scheme

: 1428422-45-0
p-tert-octylphenoxyethoxyethyl bromide

: 121-54-0
benzethonium cloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tetrabutylammomium bromide / water / 5 h / 130 °C / Sealed tube 2: 2 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: tetrabutylammomium bromide / water / 5 h / 130 °C / Sealed tube 2: 4-methyl-2-pentanone / 2 h / Reflux View Scheme

LMWH benzyl ester sodium salt: LMWH benzyl ester sodium salt

: 121-54-0
benzethonium cloride

LMWH benzyl ester benzethonium salt: LMWH benzyl ester benzethonium salt

Conditions

Conditions	Yield
In water at 19 - 25℃; for 1h;	100%
In water at 20℃; for 1h;	99%
In water at 20℃; for 1h;	98%

: 121-54-0
benzethonium cloride

hyaluronic acid sodium salt: hyaluronic acid sodium salt

hyaluronic acid benzethonium salt: hyaluronic acid benzethonium salt

Conditions

Conditions	Yield
In water for 2.33333h;	100%

carboxyl-reduced dermatan sulfate sodium salt: carboxyl-reduced dermatan sulfate sodium salt

: 121-54-0
benzethonium cloride

carboxyl-reduced dermatan sulfate benzethonium salt: carboxyl-reduced dermatan sulfate benzethonium salt

Conditions

Conditions	Yield
In water	100%

: 121-54-0
benzethonium cloride

: 84864-61-9
rac-Potassium mandelate

: benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)ammonium mandelate

Conditions

Conditions	Yield
In water at 60℃; for 6h;	99%

Raw Materials

65925-28-2

100-44-7

5442-83-1

140-66-9

Downstream Products

60-93-5

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Specification

The Benzethonium chloride, with the CAS registry number 121-54-0,is also known as (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride; Hyamine 1622. It belongs to the product categories of Intermediates & Fine Chemicals;Pharmaceuticals. This chemical's molecular formula is C₂₇H₄₂ClNO₂ and molecular weight is 448.09.Its EINECS number is 204-479-9. What's more,Its systematic name is Benzethonium chloride. It is a Odorless white crystals or powder with a very bitter taste.It is stability Stable, incompatible with strong oxidizing agents,soap,anionic detergents,nitrates, acids,but hygroscopic.Bactericidal cationic quaternary ammonium surfactant used as a topical anti-infective agent. It is an ingredient in medicaments, deodorants, mouthwashes, etc., and is used to disinfect apparatus, etc., in the food processing and pharmaceutical industries, in surgery, and also as a preservative. The compound is toxic orally as a result of neuromuscular blockade.

Physical properties about Benzethonium chloride are:
(1)ACD/LogP: 3.801; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.80; (4)ACD/LogD (pH 7.4): 3.80; (5)ACD/BCF (pH 5.5): 456.09; (6)ACD/BCF (pH 7.4): 456.09; (7)ACD/KOC (pH 5.5): 2785.83; (8)ACD/KOC (pH 7.4): 2785.83; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12.

You can still convert the following datas into molecular structure:
(1)SMILES:[Cl-].O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCC[N+](Cc2ccccc2)(C)C;
(2)Std. InChI:InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1;
(3)Std. InChIKey:UREZNYTWGJKWBI-UHFFFAOYSA-M.

Production of Benzethonium chloride:
From the right (two iso-butyl) phenol, dichloro-diethyl ether and dimethylamine obtained right-(1,1,3,3-tetramethyl butyl) phenoxy ethoxy ethyl dimethylamine, and then it with benzyl chloride in benzene in the warm 2h, evaporated out of benzene, which may get Benzethonium chloride.

Safety Information of Benzethonium chloride:
The Benzethonium chloride is harmful by inhalation, in contact with skin and if swallowed and irritating to respiratory system,eyes and skin .It is risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you use it ,wear suitable protective clothing, gloves and eye/face protection,and avoid contact with skin and eyes.

The toxicity data of Benzethonium chloride are as follows:

mouse	LD50	intraperitoneal	7813ug/kg (7.813mg/kg)		Journal of the American College of Toxicology. Vol. 4(5), Pg. 65, 1985.
mouse	LD50	intravenous	30mg/kg (30mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 40, Pg. 267, 1951.
mouse	LD50	oral	338mg/kg (338mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 120, Pg. 511, 1965.
rat	LD50	intraperitoneal	16500ug/kg (16.5mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Fukuoka Shika Daigaku Gakkai Zasshi. Journal of Fukuoka Dental College. Vol. 9, Pg. 729, 1983.
rat	LD50	intravenous	19mg/kg (19mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BLOOD: CHANGES IN CELL COUNT (UNSPECIFIED) KIDNEY, URETER, AND BLADDER: HEMATURIA	Soap and Chemical Specialties. Vol. 30, Pg. 147, 1954.
rat	LD50	oral	368mg/kg (368mg/kg)		Proceedings of the Society for Experimental Biology and Medicine. Vol. 120, Pg. 511, 1965.
rat	LD50	subcutaneous	119mg/kg (119mg/kg)		National Technical Information Service. Vol. PB195-158,
rat	LD50	unreported	420mg/kg (420mg/kg)		"Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 167, 1989.