3D Mol Similar

BENZALKONIUM CHLORIDE

: Iupac Name：benzyl-dimethyl-tetradecylazanium;chloride; CAS No.: 68424-85-1; Molecular Weight：368.03928; Modify Date.: 2022-11-05 22:16; Introduction:
BENZALKONIUM CHLORIDE, with the chemical formula C22H38ClN and CAS registry number 68424-85-1, 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 broad spectrum of microorganisms. It is commonly found in products such as hand sanitizers, antiseptic wipes, and cleaning solutions. Benzalkonium chloride acts by disrupting the cell membranes of bacteria and viruses, leading to their inactivation. It is known for its ability to kill both gram-positive and gram-negative bacteria, as well as enveloped viruses. However, it may be less effective against non-enveloped viruses. Benzalkonium chloride is considered safe for use in low concentrations, but higher concentrations can be toxic and irritating to the skin and mucous membranes. It is important to follow proper handling and dilution guidelines when using products containing this compound. Overall, benzalkonium chloride plays a crucial role in maintaining hygiene and preventing the spread of infections in various settings.
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1. Names and Identifiers

: 1.1 Name; BENZALKONIUM CHLORIDE; 1.2 Synonyms; (E)-3-(4-hydroxy-3-methyl-11-oxopyrrolo[5,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide 1,11a-Daa 1,11a-Didehydroanhydroanthramycin 2-Propenamide,3-(9-hydroxy-8-methyl-5-oxo-5H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)-,(E) 3percent C18) alkyl(c12-c16) BAC BAK BENZYLDIMETHYLALKYLAMMONIUM CHLORIDE BKC C11a-C1-dehydro anthramycin N10-C11-imine C12-C18-alkyl-dimethyl-benzylammonium chloride (50percent C12,30percent C14,17percent C16,3percent C18) ZEPHIRAN CHLORIDE; View all

1.3 CAS No.: 68424-85-1

1.4 CID: 8755

1.5 EINECS(EC#): 270-325-2

1.6 Molecular Formula: C23H42ClN (isomer)

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 InChIkey: 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 Density: 0.98

2.1 Melting point: 60-61 °C

2.1 Boiling point: 100 °C

2.1 Flash Point: 41 °C

2.1 Precise Quality: 367.30100

2.1 PSA: 0.00000

2.1 logP: 3.96810

2.1 Appearance: Clear to light-straw colored liquid

2.2 Storage: 2-8°C

2.3 Chemical Properties: Liquid

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

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

2.6 Water Solubility: freely soluble in water

2.7 Stability: Stable under recommended storage conditions.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: Barquat(R) 50-28 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

4. Safety and Handling

4.1 Symbol: GHS02, GHS05, GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: 10-22-36/37/38-34

4.1 Safety Statements: 16-26-36-45-36/37/39

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 ... .

4.2 Octanol/Water Partition Coefficient: log Kow= 1.81

4.3 Hazard Declaration: H226-H302-H314

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.

4.4 RIDADR: UN 1993 3/PG 3

4.4 Caution Statement: P280-P305 + P351 + P338-P310

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

4.5 WGK Germany: 3

4.5 RTECS: UZ2995000

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 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1C

Serious eye damage, Category 1

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)	H301+H331 Toxic if swallowed or if inhaled H314 Causes severe skin burns and eye damage H318 Causes serious 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. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/… P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/…if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. 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/… 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. Other Information

6.0 Chemical Properties: Liquid

6.1 Uses: Barquat(R) 50-28 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

6.2 Uses: Barquat(R) 80-28 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

6.3 Uses: Barquat(R) DM-50 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

6.4 Uses: Barquat DM-80 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

6.5 Uses: Barquat MB-50 (also known as Benzalkonium Chloride) is a quaternary ammonium based antimicrobial used as a disinfectant, sanitizer, germicide, deodorant, fungicide and(or) algaecide.

6.6 Uses: Barquat(R) OJ-50 is used as an antimicrobial to control slime in Pulp and Paper (FDA approved) and as a swimming pool algaecide.

6.7 Uses: Hyamine(R) has several application fields: disinfectant, sanitizer, germicide, deodorant, fungicide and algae Control. It can also be used as slime control for pulp and paper and fungicide for wood protection.

6.8 Uses: Uniquat(R) QAC is a blend of alkyl dimethyl benzyl ammonium chlorides selected for performance as a cationic surfactant. It has applications in textile finishing, pulp and paper, sugar refining, water treatment, and household and/or industrial cleaners.

7. Computational chemical data

Molecular Weight: 368.03928g/mol
Molecular Formula: C₂₃H₄₂ClN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 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==

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