4-Nitrophenylethylamine Hydrobromide - ≥98% , CAS No.69447-84-3

CAS: 69447-84-3 Cat. No.: N304417 Formula: C₈H₁₁BrN₂O₂ Molecular Weight: 247.092 EC Number: 823-709-4

GRADE & PURITY ≥98%

Synonyms

FT-0645166 | 2-(4-nitrophenyl)ethanamine;hydrobromide | SCHEMBL11379599 | BCP14535 | AS-11036 | Benzeneethanamine, 4-nitro-, hydrobromide (1:1) | 4-Nitrophenylethylamine HBr | 4-nitrophenylethyl amine hbr | 2-(4-Nitrophenyl)ethan-1-amine--hydrogen bromide

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

FT-0645166 | 2-(4-nitrophenyl)ethanamine;hydrobromide | SCHEMBL11379599 | BCP14535 | AS-11036 | Benzeneethanamine, 4-nitro-, hydrobromide (1:1) | 4-Nitrophenylethylamine HBr | 4-nitrophenylethyl amine hbr | 2-(4-Nitrophenyl)ethan-1-amine--hydrogen bromide

Specifications & Purity

≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504769414

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769414

Canonical Smiles

C1=CC(=CC=C1CCN)[N+](=O)[O-].Br

IUPAC Name

2-(4-nitrophenyl)ethanamine;hydrobromide

InChIKey

IXEDXMYYHOYVRD-UHFFFAOYSA-N

INCHI

1S/C8H10N2O2.BrH/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-].Br

Molecular Weight

247.092

Reaxy-Rn

3706017

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3706017&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 Organic oxides Monoalkylamines Hydrocarbon derivatives Hydrobromides Organic cations
• 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 - Organic oxide - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Hydrobromide - Organic cation - 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

• Flash Point(°C): 159.9ºC
• Boil Point(°C): 340.9ºC
• Molecular Weight: 247.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 246 Da
• Monoisotopic Mass: 246 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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