N-(2-nitrophenyl)ethane-1,2-diamine hydrochloride - ≥95% , CAS No.86419-71-8

CAS: 86419-71-8 Cat. No.: N985982 Molecular Weight: 217.650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)NCCN)[N+](=O)[O-].Cl
• IUPAC Name: N'-(2-nitrophenyl)ethane-1,2-diamine;hydrochloride
• InChIKey: AKJKUIHKEAYYQI-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3O2.ClH/c9-5-6-10-7-3-1-2-4-8(7)11(12)13;/h1-4,10H,5-6,9H2;1H
• Molecular Weight: 217.650

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Quaternary ammonium salts Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Quaternary ammonium salt - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic chloride salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Molecular Weight: 217.650 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.062 Da
• Monoisotopic Mass: 217.062 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 169.000
• 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

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