Chemische Enzyklopädie / Surfactants / Pharmaceutical Intermediates / Organic Intermediate

Quaternäre Ammoniumverbindungen, Benzyl-C12-16-Alkyldimethyl, Chloride

CAS：68424-85-1
MW:368.03928
MF：C23H42ClN

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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Namen und Bezeichner
SDB-Informationen
Computerchemische Daten
Realisierte Produktinformationen

1. Namen und Bezeichner

1.1 Produktname: Quaternäre Ammoniumverbindungen, Benzyl-C12-16-Alkyldimethyl, Chloride

1.2 Synonyme: (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;

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1.3 CAS No.: 68424-85-1

1.4 CID: 8755

1.5 EINECS: 270-325-2

1.6 Summenformel: 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 InchiKey: OCBHHZMJRVXXQK-UHFFFAOYSA-M

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

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

2. SDB-Informationen

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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3. Computerchemische Daten

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==