1,2,3,4-Tetrahydroquinoxaline - ≥98% , CAS No.3476-89-9

CAS: 3476-89-9 Cat. No.: T138703 Molecular Weight: 134.18 EC Number: 623-797-2

GRADE & PURITY ≥98%

Synonyms

F1618-0408 | DTXSID9048643 | NSC48945 | AM20050321 | DTXSID8063048 | BB 0237200 | MFCD00047564 | 1,2,3,4-terahydroquinoxaline | SY025682 | A6099 | EN300-100618 | NSC 48945 | AC-5240 | PS-3074 | 480156-S | 5-(3,5-Di-tert-butyl-4-hydroxybenzyl)thiazolidin-4

Storage

Protected from light,Argon charged

Shipped In

Normal

Specifications

Synonyms

F1618-0408 | DTXSID9048643 | NSC48945 | AM20050321 | DTXSID8063048 | BB 0237200 | MFCD00047564 | 1, 2, 3, 4-terahydroquinoxaline | SY025682 | A6099 | EN300-100618 | NSC 48945 | AC-5240 | PS-3074 | 480156-S | 5-(3, 5-Di-tert-butyl-4-hydroxybenzyl)thiazolidin-4

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185365
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185365
• Canonical Smiles: C1CNC2=CC=CC=C2N1
• IUPAC Name: 1,2,3,4-tetrahydroquinoxaline
• InChIKey: HORKYAIEVBUXGM-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2
• Isomeric SMILES: C1CNC2=CC=CC=C2N1
• WGK Germany: 3
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 134.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Benzenoids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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

• Sensitivity: light & air sensitive
• Boil Point(°C): 154 °C/14 mmHg
• Melt Point(°C): 97 °C
• Molecular Weight: 134.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 134.084 Da
• Monoisotopic Mass: 134.084 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.800
• 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. Shijie Wang, Shenghan Zhang, Zhenye Zhang, Yu Tan, Kexin Liang, Xinliang Guo, Xuhui Kong.  (2023)  Reversible electrochemical hydrogen storage of quinoxaline utilizing Pd/NF dual-function electrocatalyst under mild conditions.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2023.07.089]