4-Nitrophenethylamine hydrochloride - ≥98%(HPLC) , CAS No.29968-78-3

CAS: 29968-78-3 Cat. No.: N140205 Molecular Weight: 202.64 Beilstein Registry Number: 3568915 EC Number: 249-980-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

p-nitrophenethylamine hydrochloride | 2-(4-nitrophenyl)ethanamine hydrochloride | AC-22485 | AM20060602 | Q-200504 | SY021998 | 2-(4-nitrophenyl)ethanamine;hydrochloride | 2-(4-nitro-phenyl)-ethylamine hydrochloride salt | AS-14588 | BCP10667 | 4-Nitrophc

Storage

Room temperature

Shipped In

Normal

Overview

4-Nitrophenethylamine hydrochloride was used in the synthesis of ortho-metalated primary phenethylamines complexes containing six-membered palladacycles. It has also been used in the synthesis of N-(4-nitrophenethyl)formamide.
Used as a building block in chemical synthesis.

Specifications

Synonyms

p-nitrophenethylamine hydrochloride | 2-(4-nitrophenyl)ethanamine hydrochloride | AC-22485 | AM20060602 | Q-200504 | SY021998 | 2-(4-nitrophenyl)ethanamine;hydrochloride | 2-(4-nitro-phenyl)-ethylamine hydrochloride salt | AS-14588 | BCP10667 | 4-Nitrophc

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504758911
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758911
• Canonical Smiles: C1=CC(=CC=C1CCN)[N+](=O)[O-].Cl
• IUPAC Name: 2-(4-nitrophenyl)ethanamine;hydrochloride
• InChIKey: JVMHULJEYUQYSH-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
• Isomeric SMILES: C1=CC(=CC=C1CCN)[N+](=O)[O-].Cl
• WGK Germany: 3
• Molecular Weight: 202.64
• Beilstein: 3568915
• Reaxy-Rn: 3568915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3568915&ln=

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: Phenethylamines Nitroaromatic compounds 2-arylethylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenethylamine - Nitroaromatic compound - 2-arylethylamine - Aralkylamine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary aliphatic amine - Primary amine - Organopnictogen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrochloride - Hydrocarbon derivative - 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

• Solubility: Soluble in methanol almost transparency.
• Melt Point(°C): 211.0-217.0℃
• Molecular Weight: 202.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.051 Da
• Monoisotopic Mass: 202.051 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 148.000
• 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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