Benzethonium chloride - UltraBio™, ≥99%(AT) , CAS No.121-54-0

CAS: 121-54-0 Cat. No.: B755706 Formula: C₂₇H₄₂ClNO₂ Peso molecolare: 448.08 Beilstein Registry Number: 3898548 Numero EC: 204-479-9

GRADE & PURITY UltraBio™, ≥99%(AT)

Storage

Room temperature

Shipped In

Normal

Panoramica

The benzethonium chloride is a well characterized skin irritant and rare sensitizer.

Application:

Benzethonium chloride has been used in a study to assess the minimum inhibitory concentrations of meticillin-resistant Staphylococcus aureus (MRSA) isolates from Malaysia. It has also been used in a study to prepare biocomposite films from sodium alginate and modified clay.

Specifications

Specifiche e purezza

UltraBio™, ≥99%(AT)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

UltraBio™

Purezza

≥99%(AT)

Nomi e identificatori

PH

5.5-7.5 (25 °C, 0.1 M in H 2 O)

Sorrisi canonici

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]

IUPAC Name

benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium;chloride

InChIKey

UREZNYTWGJKWBI-UHFFFAOYSA-M

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

Isomeri SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]

WGK Germania

1

Peso molecolare

448.08

Beilstein

3898548

Reaxy-Rn

3898548

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3898548&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Dialkyl ethers Organopnictogen compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Dialkyl ether - Ether - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: chloride salt - quaternary ammonium salt - aromatic ether

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

Proprietà chimiche e fisiche

• Solubilità: H 2 O: 0.1 M at 20 °C, clear, colorless
• Punto di fusione (°C): 159-165 °C
• Peso molecolare: 448.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 447.29 Da
• Monoisotopic Mass: 447.29 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 466.000
• 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