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CAS No.: | 121-54-0 |
---|---|
Name: | Benzethonium chloride |
Article Data: | 6 |
Molecular Structure: | |
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 |
(p-tert-octylphenoxyethoxyethyl)dimethylamine
benzyl chloride
benzethonium cloride
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 |
C27H42NO2(1+)*C20H24N2O2*C19H8Br4O5S(2-)*H(1+)
A
benzethonium cloride
C
bromophenol blue
Conditions | Yield |
---|---|
In dichloromethane Equilibrium constant; |
C27H42NO2(1+)*C21H12Br4O5S(2-)*C20H24N2O2*H(1+)
A
bromocresol green
B
benzethonium cloride
Conditions | Yield |
---|---|
In dichloromethane Equilibrium constant; |
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 |
1-[2-(2-chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene
benzethonium cloride
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 |
p-tert-octylphenoxyethoxyethyl bromide
benzethonium cloride
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 |
benzethonium cloride
Conditions | Yield |
---|---|
In water at 19 - 25℃; for 1h; | 100% |
In water at 20℃; for 1h; | 99% |
In water at 20℃; for 1h; | 98% |
benzethonium cloride
Conditions | Yield |
---|---|
In water for 2.33333h; | 100% |
benzethonium cloride
Conditions | Yield |
---|---|
In water | 100% |
benzethonium cloride
rac-Potassium mandelate
Conditions | Yield |
---|---|
In water at 60℃; for 6h; | 99% |
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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. |