Benzethonium chloride supplier

Name
Benzethonium chloride
EINECS 204-479-9
CAS No. 121-54-0
Article Data6
CAS DataBase
Density 0.998 g/mL at 20 °C
Solubility 1-5 g/100 mL at 18 °C in water
Melting Point 162-164 °C(lit.)
Formula C₂₇H₄₂ClNO₂
Boiling Point 162℃[at 101 325 Pa]
Molecular Weight 448.089
Flash Point
Transport Information UN 1759
Appearance white crystalline powder
Safety 26-36/39-24/25-36/37/39
Risk Codes 22-37/38-41-36-36/37/38-20/21/22
Molecular Structure
Hazard Symbols Xn
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;
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%

6-O-sulfated carboxyl-reduced chondroitin sulfate sodium salt: 6-O-sulfated carboxyl-reduced chondroitin sulfate sodium salt

: 121-54-0
benzethonium cloride

6-O-sulfated carboxyl-reduced chondroitin sulfate benzethonium salt: 6-O-sulfated carboxyl-reduced chondroitin sulfate benzethonium salt

Conditions

Conditions	Yield
In water at 20℃; for 1h;	96%

carboxyl-reduced chondroitin sulfate sodium salt: carboxyl-reduced chondroitin sulfate sodium salt

: 121-54-0
benzethonium cloride

carboxyl-reduced chondroitin sulfate benzethonium salt: carboxyl-reduced chondroitin sulfate benzethonium salt

Conditions

Conditions	Yield
In water	96%

: 7446-70-0, 7784-13-6
aluminum (III) chloride

: 121-54-0
benzethonium cloride

: benzethonium tetrachloroaluminate

Conditions

Conditions	Yield
In methanol at 40℃; for 4h;	96%

heparin benzyl ester, sodium salt: heparin benzyl ester, sodium salt

: 121-54-0
benzethonium cloride

heparin benzyl ester, benzethonium salt: heparin benzyl ester, benzethonium salt

Conditions

Conditions	Yield
In water at 20℃; for 12.58h;	94.9%

heparin benzyl ester sodium salt: heparin benzyl ester sodium salt

: 121-54-0
benzethonium cloride

benzyl heparinate benzethonium salt: benzyl heparinate benzethonium salt

Conditions

Conditions	Yield
Stage #1: heparin benzyl ester sodium salt In water at 20℃; Stage #2: benzethonium cloride In water for 13.4167h;	94.9%

chondroitin sulfate sodium salt: chondroitin sulfate sodium salt

: 121-54-0
benzethonium cloride

chondroitin sulfate benzethonium salt: chondroitin sulfate benzethonium salt

Conditions

Conditions	Yield
In water at 20℃;	94%

dermatan sulfate sodium salt: dermatan sulfate sodium salt

: 121-54-0
benzethonium cloride

dermatan sulfate benzethonium salt: dermatan sulfate benzethonium salt

Conditions

Conditions	Yield
In water	94%

low molecular weight heparin sodium salt: low molecular weight heparin sodium salt

: 121-54-0
benzethonium cloride

LMWH benzethonium salt: LMWH benzethonium salt

Conditions

Conditions	Yield
In water at 20℃; for 1h;	89%
In water at 20℃; for 1h;	87%

: 54-21-7
sodium salicylate

: 121-54-0
benzethonium cloride

: 1220976-08-8
benzethonium salicylate

Conditions

Conditions	Yield
In water; acetone at 20℃;	87%
In water; acetone at 20℃;

6-O-sulfated carboxyl-reduced dermatan sulfate sodium salt: 6-O-sulfated carboxyl-reduced dermatan sulfate sodium salt

: 121-54-0
benzethonium cloride

carboxyl-reduced 6-O-sulfated dermatan sulfate benzethonium salt: carboxyl-reduced 6-O-sulfated dermatan sulfate benzethonium salt

Conditions

Conditions	Yield
In water	84%

: 121-54-0
benzethonium cloride

: 50-78-2
aspirin

: 1344649-43-9
benzethonium acetylsalicylate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water; acetone at 0℃;	82%

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

: 121-54-0
benzethonium cloride

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

Conditions

Conditions	Yield
In water	81%

persulfated carboxyl-reduced chondroitin sulfate sodium salt: persulfated carboxyl-reduced chondroitin sulfate sodium salt

: 121-54-0
benzethonium cloride

persulfated carboxyl-reduced chondroitin sulfate benzethonium salt: persulfated carboxyl-reduced chondroitin sulfate benzethonium salt

Conditions

Conditions	Yield
In water at 20℃; for 1h;	80%

persulfated hyaluronic acid sodium salt: persulfated hyaluronic acid sodium salt

: 121-54-0
benzethonium cloride

persulfated hyaluronic acid benzethonium salt: persulfated hyaluronic acid benzethonium salt

Conditions

Conditions	Yield
In water	80%

: 1918-00-9
3,6-dichloro-O-anisic acid

: 121-54-0
benzethonium cloride

: 1354726-22-9
benzethonium 3,6-dichloro-2-methoxybenzoate

Conditions

Conditions	Yield
With sodium hydroxide In water at 20 - 50℃; for 20h;	75%

persulfated, carboxyl-reduced hyaluronic acid sodium salt: persulfated, carboxyl-reduced hyaluronic acid sodium salt

: 121-54-0
benzethonium cloride

persulfated, carboxyl-reduced hyaluronic acid benzethonium salt: persulfated, carboxyl-reduced hyaluronic acid benzethonium salt

Conditions

Conditions	Yield
In water	69%

: hydroxygallium naphthalocyaninetetrasulfonic acid

: 121-54-0
benzethonium cloride

: 4C27H42NO2(1+)*C48H21GaN8O13S4(4-)

Conditions

Conditions	Yield
In methanol; water Heating / reflux;	63%

: hydroxygallium naphthalocyaninetetrasulfonic acid

: 121-54-0
benzethonium cloride

: 4C27H42NO2(1+)*C48H21GaN8O13S4(4-)

Conditions

Conditions	Yield
In methanol; water	63%

: 121-54-0
benzethonium cloride

: 73183-34-3
bis(pinacol)diborane

: N-(3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-N,N-dimethyl-2-(2-(4-(2,4,4-trimethylpentan-2-yl)phenoxy)ethoxy)ethan-1-aminium chloride

Conditions

Conditions	Yield
With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; tetrabutylammonium (5'-methyl-[2,2'-bipyridin]-5-yl)methanesulfonate In tetrahydrofuran at 50℃; for 20h; Inert atmosphere; regioselective reaction;	60%

: 76-60-8
bromocresol green

: 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

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

: 60-93-5, 130-89-2, 416-37-5, 1668-99-1, 3750-00-3, 3750-01-4, 6030-73-5, 6030-90-6, 7549-43-1, 30860-23-2, 85135-88-2
quinine hydrochloride

Conditions

Conditions	Yield
In dichloromethane Equilibrium constant; Thermodynamic data; ΔH0, ΔS0, ΔG0;

...Expand

: 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

: 115-39-9
bromophenol blue

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

: 60-93-5, 130-89-2, 416-37-5, 1668-99-1, 3750-00-3, 3750-01-4, 6030-73-5, 6030-90-6, 7549-43-1, 30860-23-2, 85135-88-2
quinine hydrochloride

Conditions

Conditions	Yield
In dichloromethane Equilibrium constant; Thermodynamic data; ΔH0, ΔS0, ΔG0;

...Expand

Benzethonium chloride 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.

Product Name

Benzethonium chloride

Synthetic route

Benzethonium chloride Specification

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