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BENZALKONIUM CHLORIDE

CAS：68391-01-5
MW:368.03928
MF：C23H42ClN

BENZALKONIUM CHLORIDE, with the chemical formula C22H38ClN and CAS registry number 68391-01-5, is a compound widely used as a disinfectant and preservative in various industries. This quaternary ammonium compound exhibits strong antimicrobial properties, making it effective against a wide range of bacteria, viruses, and fungi. It is commonly found in products such as hand sanitizers, disinfectant wipes, and antiseptic solutions. Benzalkonium chloride works by disrupting the cell membranes of microorganisms, leading to their inactivation. It is considered safe for use in low concentrations, but prolonged or excessive exposure may cause skin irritation or allergic reactions. Overall, benzalkonium chloride plays a crucial role in maintaining hygiene and preventing the spread of infections in various settings.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: BENZALKONIUM CHLORIDE

1.2 Synonyms: alkylbenzyldimethylammonium chloride; BENZALKONII CHLORIDUM; benzalkonium-chloride; benzalkoniumchloridesolution; N-ALKYL DIMETHYLBENZYL NH4CL; ZEPHIRAN CHLORIDE;

1.3 CAS No.: 68391-01-5

1.4 CID: 8755

1.5 EINECS: 269-919-4

1.6 Molecular Formula: C23H42ClN

1.7 Inchi: InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1

1.8 InChkey: OCBHHZMJRVXXQK-UHFFFAOYSA-M

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

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

2. Properties

2.1 Appearance: Clear colorless to faint yellow Solution

2.2 Chemical Properties: Clear, colourless or slightly yellowish liquid.

2.3 Color/Form: Free-flowing powder
White crystalline powder

2.4 Decomposition: When heated to decomposition it emits very toxic fumes of /nitrogen oxides and hydrogen chloride/.

2.5 Water Solubility: Solubility in water: >1,000 mg/L /Alkyl(C=10-14) benzyldimethylammonium chloride/

2.6 Stability: Stable under recommended storage conditions.

3. Use and Manufacturing

3.1 Description

Benzalkonium Chloride, with the chemical formula C21H38NCl, has the CAS number 68391-01-5. It is a quaternary ammonium compound that is commonly used as a disinfectant and preservative. Benzalkonium Chloride appears as a colorless to pale yellow liquid with a slight ammonia-like odor. Its basic structure consists of a long hydrocarbon chain attached to a nitrogen atom, which is further attached to a chloride ion. This compound is soluble in water and ethanol. Benzalkonium Chloride is considered to be a safe and effective disinfectant when used as directed. However, it can cause skin and eye irritation, and prolonged exposure may lead to skin sensitization. It is important to follow proper safety precautions when handling this chemical.

Applicable Fields

Disinfectant: Benzalkonium Chloride is widely used as a disinfectant in various settings, including hospitals, laboratories, and households. Its mechanism of action involves disrupting the cell membranes of microorganisms, leading to their inactivation or death. Benzalkonium Chloride is effective against a wide range of bacteria, viruses, and fungi.

Preservative: This compound is also used as a preservative in many products, such as cosmetics, personal care products, and pharmaceuticals. Its antimicrobial properties help prevent the growth of bacteria, yeast, and mold, thereby extending the shelf life of these products.

Storage

Conditions: Store in a cool and dry place.

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3.2 Usage: Barquat(R) 1552 has been optimized for performance in a variety of water treatment applications. Barquat(R) 1552 is used as slime control in pulp and paper and as a swimming pool algaecide.

4. Safety and Handling

4.1 Exposure Standards and Regulations: The food additive, quaternary ammonium chloride combination, may be safely used in food in accordance with the following conditions: (a) The additive contains the following compounds: ... n-tetradecyl dimethyl benzyl ammonium chloride ... (b) The additive meets the following specifications: pH (5% active solution) 7.0-8.0; total amines, maximum 1% as combined free amines and amine hydrochlorides. (c) The additive is used as an antimicrobial agent, as defined in 170.3(o)(2) of this chapter, in raw sugar cane juice. It is added prior to clarification when further processing of the sugar cane must be delayed. (d) The additive is applied to the sugar juice in the following quantities, based on the weight of the raw sugar: ... n-tetradecyl dimethyl benzyl ammonium chloride 3.0-12.0 ppm ... .

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4.2 Octanol/Water Partition Coefficient: log Kow= 1.81

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

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4.4 Formulations/Preparations: Solution containing 50-80% active matter in water.

4.5 Protective Equipment and Clothing: A skin and eye irritant.

4.6 Skin, Eye, and Respiratory Irritations: A skin and eye irritant.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H314 Causes severe skin burns and eye damage H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computed Properties

Molecular Weight：368.03928g/mol
Molecular Formula：C₂₃H₄₂ClN
Compound Is Canonicalized：True
XLogP3-AA：367.3005780
Monoisotopic Mass：367.3005780
Complexity：265
Rotatable Bond Count：15
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：0
Heavy Atom Count：：25
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：AAADcfB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==