Benzalkonium chloride solution - ≥50%(via Cl), 50% in H2O , CAS No.63449-41-2

CAS: 63449-41-2 Cat. No.: B433172 Formula: C₆H₅CH₂N(CH₃)₂RCl (R=C₈H₁₇ to C₁₈H₃₇) Beilstein Registry Number: 4062599 EC Number: 264-151-6

GRADE & PURITY ≥50%(via Cl), 50% in H2O

Synonyms

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | benzyl-decyl-dimethylazanium;chloride | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | Roccal | Tret-O-lite XC 511 | Alkylbenzyldimethylammonium Chloride (50% in Wat

Storage

Room temperature

Overview

Benzalkonium chloride is a quaternary ammonium salt that can be used as a preservative, antiseptic, and disinfectant in ocular drug products.

Application

Benzalkonium chloride (BAC) can be used as: A cationic surfactant in chemical polymerization reactions. A phase-transfer catalyst for the quantitative determination of sulfide in the whole blood sample by extractive alkylation technique using GC-MS.

Specifications

Synonyms

Benzyldimethyldecylammonium chloride | BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE | benzyl-decyl-dimethylazanium;chloride | C8-18-Alkydimethylbenzyl ammonium chlorides | CCRIS 4586 | Roccal | Tret-O-lite XC 511 | Alkylbenzyldimethylammonium Chloride (50% in Wat

Specifications & Purity

≥50%(via Cl), 50% in H2O

Storage

Room temperature

Purity

≥50%(via Cl)

Names and Identifiers

Canonical Smiles

[Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

IUPAC Name

benzyl-decyl-dimethylazanium;chloride

InChIKey

TTZLKXKJIMOHHG-UHFFFAOYSA-M

INCHI

1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1

Isomeric SMILES

CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

WGK Germany

2

Alternate CAS

8001-54-5

UN Number

3267

Packing Group

I

Beilstein

4062599

Reaxy-Rn

3578562

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3578562&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Alkyldimethylbenzylammonium halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Alkyldimethylbenzylammonium halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyldimethylbenzylammonium chlorides
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Tetraalkylammonium salts Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyldimethylbenzylammonium chloride - Phenylmethylamine - Benzylamine - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 311.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 11
• Exact Mass: 311.238 Da
• Monoisotopic Mass: 311.238 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3