Benzethonium chloride

Catalog Number	ACM121540-2
CAS	121-54-0
Structure
Description	Benzethonium chloride, also known as hyamine is a synthetic quaternary ammonium salt. This compound is an Odorless White solid, soluble in water. It has surfactant, antiseptic, and anti-infective properties, and it is used as a topical antimicrobial agent in first aid antiseptics. It is also found in cosmetics and toiletries such as mouthwashes, anti-itch ointments, and antibacterial moist towelettes. Benzethonium chloride is also used in the food industry as a hard surface disinfectant.
Synonyms	Phemerol chloride; (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride
IUPAC Name	benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride
Molecular Weight	448.08
Molecular Formula	C27H42ClNO2
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
InChI Key	UREZNYTWGJKWBI-UHFFFAOYSA-M
Melting Point	158-164 Deg C
Purity	0.98
Density	0.998 g/mL at 20 °C
Solubility	Soluble in water
Appearance	White powder
Application	Recirculating water systems
Storage	Ambient
Complexity	466
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
EC Number	204-479-9
Exact Mass	447.2904073
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
LogP	3.07640
MDL Number	MFCD00011742
Monoisotopic Mass	447.2904073
pH	5.5-7.5
Physical State	Solid
Rotatable Bond Count	12
Stability	Stability Stable, but hygroscopic. Incompatible with strong oxidizing agents, soap, anionic detergents, nitrates, acids. Light sensitive.
Storage Conditions	Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
Topological Polar Surface Area	18.5 Ų
WGK Germany	2

Knowledge & Learning Case Study Q&A

Benzethonium Chloride as a Tungsten Corrosion Inhibitor

Meethal RP, et al. Journal of Colloid and Interface Science, 2023, 643, 465-479.

Benzethonium chloride proves to be a highly effective corrosion inhibitor for tungsten in neutral and alkaline media. Its adsorption on tungsten, driven by both physical and chemical interactions, significantly enhances surface hydrophobicity and stability, making it a promising additive for post-CMP cleaning solutions in advanced semiconductor manufacturing.
Corrosion Inhibition Efficiency:
BTC demonstrated over 90% corrosion inhibition efficiency at a concentration of 0.01 wt% in both neutral (pH 7) and alkaline (pH 11) environments.
Adsorption Behavior:
The study revealed that BTC adsorption on the tungsten surface follows the Langmuir adsorption isotherm. The adsorption is primarily driven by electrostatic attraction between the positively charged nitrogen atom in the BTC molecule and the negatively charged tungsten surface. The high dipole moment and large molecular size of BTC enhance its physical adsorption to the surface, further contributing to its inhibitory properties.
Surface Characteristics:
The adsorption of BTC significantly altered the surface characteristics of tungsten, increasing the contact angle from approximately 10° to over 100°. This change in surface hydrophobicity underscores the strong interaction between BTC and the tungsten surface, contributing to its corrosion resistance.

What is the molecular weight of benzethonium chloride?

The molecular weight of benzethonium chloride is 448.1 g/mol.

What is the molecular formula of benzethonium chloride?

The molecular formula of benzethonium chloride is C27H42NO2.Cl.

What are the synonyms for benzethonium chloride?

The synonyms for benzethonium chloride include Hyamine, Phemerol Chloride, and Phemeride.

What is the IUPAC name of benzethonium chloride?

The IUPAC name of benzethonium chloride is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride.

What is the InChI key of benzethonium chloride?

The InChI key of benzethonium chloride is UREZNYTWGJKWBI-UHFFFAOYSA-M.

What is the CAS number of benzethonium chloride?

The CAS number of benzethonium chloride is 121-54-0.

What is the common use of benzethonium chloride?

Benzethonium chloride is commonly used as an antiseptic drug, disinfectant, antibacterial agent, antiviral agent, and antifungal agent.

What is the appearance of benzethonium chloride?

Benzethonium chloride appears as odorless white crystals or powder with a very bitter taste.

What is the role of benzethonium chloride in the food processing and pharmaceutical industries?

Benzethonium chloride is used to disinfect apparatus in the food processing and pharmaceutical industries, as well as in surgery and as a preservative.

Is benzethonium chloride toxic orally?

Yes, benzethonium chloride is toxic orally due to neuromuscular blockade.

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Benzethonium chloride (121-54-0)

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