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

CAS: 69447-84-3 Cat. No.: N304417 Formule: C₈H₁₁BrN₂O₂ Poids moléculaire: 247.092 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504769414
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769414
• Sourires canoniques: 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
• Isomères SMILES: C1=CC(=CC=C1CCN)[N+](=O)[O-].Br
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Point d'éclair (°C): 159.9ºC
• Point d'ébullition (°C): 340.9ºC
• Poids moléculaire: 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

XLogP3

Références

1. Kun Ge, Lunzhao Yi, Qiyue Wu, Yonghui Li, Hanqiang Zhang, Ying Gu.  (2021)  Detection of Formaldehyde by Surface-Enhanced Raman Spectroscopy Based on PbBiO2Br/Au4Ag4 Nanospheres.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.1c01710]

2. Caiqing Ma, Yu Liu, Jing Wang, Shiwei Wu, Qian Zhang, Peng Song, Lixin Xia.  (2018)  Regulate the coupling reaction of 4-nitrothiophenol to 4,4′-dimercaptoazobenzene by organic alkali.  JOURNAL OF RAMAN SPECTROSCOPY,  49  (8): (1395-1401).  [PMID:] [10.1002/jrs.5381]