Trietazine - analytical standard , CAS No.1912-26-1

CAS: 1912-26-1 Cat. No.: T114029 Molecular Weight: 229.71 Beilstein Registry Number: 16028 EC Number: 217-618-3 PubChem CID: 15951

GRADE & PURITY Analytical standard

Synonyms

TRIETAZINE|1912-26-1|Gesafloc|Triethazine|Aventox|Bronox|Remtal|2-Ethylamino-4-diethylamino-6-chlortriazine|NSC 13908|s-Triazine, 2-chloro-4-(diethylamino)-6-(ethylamino)-|1,3,5-Triazine-2,4-diamine, 6-chloro-N,N,N'-triethyl-|6-Chloro-N2,N2,N4-triethyl-1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

TRIETAZINE | 1912-26-1 | Gesafloc | Triethazine | Aventox | Bronox | Remtal | 2-Ethylamino-4-diethylamino-6-chlortriazine | NSC 13908 | s-Triazine, 2-chloro-4-(diethylamino)-6-(ethylamino)- | 1, 3, 5-Triazine-2, 4-diamine, 6-chloro-N, N, N'-triethyl- | 6-Chloro-N2, N2, N4-triethyl-1,

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528775437
• Canonical Smiles: CCNC1=NC(=NC(=N1)Cl)N(CC)CC
• IUPAC Name: 6-chloro-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
• InChIKey: HFBWPRKWDIRYNX-UHFFFAOYSA-N
• INCHI: 1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)
• Isomeric SMILES: CCNC1=NC(=NC(=N1)Cl)N(CC)CC
• WGK Germany: 3
• RTECS: XY5425000
• PubChem CID: 15951
• UN Number: 3077
• Molecular Weight: 229.71
• Beilstein: 16028

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: Dialkylarylamines Secondary alkylarylamines N-aliphatic s-triazines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - Dialkylarylamine - Chloro-s-triazine - Halo-s-triazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• External Descriptors: Triazine herbicides

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

• Molecular Weight: 229.710 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 229.109 Da
• Monoisotopic Mass: 229.109 Da
• Topological Polar Surface Area: 53.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 176.000
• 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: 1

References

1. Li Liang, Xinghua Wang, Ying Sun, Pinyi Ma, Xinpei Li, Huilan Piao, Yanxiao Jiang, Daqian Song.  (2017)  Magnetic solid-phase extraction of triazine herbicides from rice using metal-organic framework MIL-101(Cr) functionalized magnetic particles.  TALANTA,      [PMID:29310269] [10.1016/j.talanta.2017.11.017]