N,N-Diethyl-p-phenylenediamine hydrochloride - AR, ≥96% , CAS No.2198-58-5

CAS: 2198-58-5 Cat. No.: A491870 Molecular Weight: 200.713 EC Number: 218-598-9

GRADE & PURITY AR, ≥96%

Synonyms

1,4-Benzenediamine, N,N-diethyl-, monohydrochloride | N,N-Diethyl-p-phenylenediamine hydrochloride | 1,4-Benzenediamine, N,N-diethyl-, hydrochloride | N1,N1-Diethylbenzene-1,4-diamine hydrochloride | N,N-Diethyl-p-phenylenediamine monohydrochloride

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Overview

It is easily soluble in water and slightly soluble in ethanol.

Specifications

Synonyms

1, 4-Benzenediamine, N, N-diethyl-, monohydrochloride | N, N-Diethyl-p-phenylenediamine hydrochloride | 1, 4-Benzenediamine, N, N-diethyl-, hydrochloride | N1, N1-Diethylbenzene-1, 4-diamine hydrochloride | N, N-Diethyl-p-phenylenediamine monohydrochloride

Specifications & Purity

AR, ≥96%

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

AR

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488185045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185045
• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)N.Cl
• IUPAC Name: 4-N,4-N-diethylbenzene-1,4-diamine;hydrochloride
• InChIKey: XTBFKMDOQMQYPP-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)N.Cl
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 200.713
• Reaxy-Rn: 3705063
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3705063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water and ethanol, insoluble in petroleum ether.
• Sensitivity: Light sensitive.
• Melt Point(°C): 233 - 236 °C
• Molecular Weight: 200.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 200.108 Da
• Monoisotopic Mass: 200.108 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 113.000
• 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

References

1. Mingjie Huang, Tao Zhou, Xiaohui Wu, Juan Mao.  (2017)  Distinguishing homogeneous-heterogeneous degradation of norfloxacin in a photochemical Fenton-like system (Fe3O4/UV/oxalate) and the interfacial reaction mechanism.  WATER RESEARCH,      [PMID:28436822] [10.1016/j.watres.2017.03.008]

2. Jinling Ma, Xiaojun Niu, Dongqing Zhang, Gang Wang.  (2024)  Insights into the inhibitory effects of trichloroisocyanuric acid disinfectant on the phototransformation of polypropylene microplastics.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:39226956] [10.1016/j.scitotenv.2024.175904]

3. Chen Wang, Yubei Liu, Mingjie Huang, Wei Xiang, Tao Zhou, Xiaohui Wu, Juan Mao.  (2020)  Synergistic degradation of sulfamethoxazole in an oxalate-enhanced Fered-Fenton system: The critical heterogeneous solid-liquid interfacial mechanism and an insight in practical application.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:32109792] [10.1016/j.jhazmat.2020.122268]