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| CAS No.: | 5929-09-9 |
|---|---|
| Name: | BENZETHONIUM CHLORIDE |
| Molecular Structure: | |
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| Formula: | C27H42 N O2 . Cl . H2 O |
| Molecular Weight: | 466.17 |
| Synonyms: | Ammonium,benzyldimethyl[2-[2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride, monohydrate (8CI); Benzenemethanaminium,N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-,chloride, monohydrate (9CI); Benzethonium chloride monohydrate; Phemerol chloridemonohydrate |
| Melting Point: | 158 °C |
| Safety: | Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 18.46000 |
| LogP: | 3.07640 |
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Chemistry
Chemistry informtion about Benzethonium Chloride Monohydrate(CAS NO.5929-09-9) is:
IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
Synonyms: Ammonium, benzyldimethyl(2-(2-(p-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate ; Benzenemethanaminium, N,N-dimethyl-N-(2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)ethyl)-, chloride, monohydrate
Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
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
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
MF: C27H44ClNO3
MW: 466.1
EINECS: 204-479-9
Melting Point: 158 °C
Following is the molecular structure of Benzethonium Chloride Monohydrate(CAS NO.5929-09-9) is:
Uses
Benzethonium Chloride Monohydrate(CAS NO.5929-09-9) was 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.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 32mg/kg (32mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00430, | |
| rat | LD50 | intraperitoneal | 33mg/kg (33mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 121, 1966. | |
| rat | LD50 | intravenous | 19mg/kg (19mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 121, 1966. | |
| rat | LD50 | oral | 420mg/kg (420mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 121, 1966. |
Safety Profile
Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx.
Specification
Benzethonium Chloride Monohydrate(CAS NO.5929-09-9) is a thin hexagonal plates. It is hygroscopic and it may be sensitive to prolonged exposure to air. Also it is slightly water soluble. It is incompatible with soap and anionic detergents.
It is a synthetic quaternary ammonium salt. This compound is an odorless white solid; soluble in water. It has surfactant, antiseptic, and anti-infective properties. It is also found in cosmetics and toiletries such as mouthwashes (disguised as grapefruit seed extract; see below), anti-itch ointments, and antibacterial moist towelettes. It is unapproved in the USA and Europe as a food additive ingredient. In Switzerland it is classified as a class-2 poison. In addition to its highly effective antimicrobial activity, it contains a positively charged nitrogen atom covalently bonded to four carbon atoms. This positive charge attracts it to the skin and hair. This contributes to a soft, powdery afterfeel on the skin and hair, as well as long-lasting persistent activity against microorganisms.