3-Ethynylaniline hydrochloride - ≥95% , CAS No.207226-02-6

CAS: 207226-02-6 Cat. No.: E588043 Fórmula: C₈H₇N·HCl Peso molecular: 153.61 Número EC: 692-716-0

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1507576 | N854PSB3VU | 3-Ethynylaniline HCl | DTXSID70596526 | 3-Ethynylanilinehydrochloride | AKOS015890563 | 3-ethynylaniline;hydrochloride | CUNYDQJCQAWKLK-UHFFFAOYSA-N | Benzenamine, 3-ethynyl-, hydrochloride (1:1) | 3-Ethynylaniline--hydrogen

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL1507576 | N854PSB3VU | 3-Ethynylaniline HCl | DTXSID70596526 | 3-Ethynylanilinehydrochloride | AKOS015890563 | 3-ethynylaniline;hydrochloride | CUNYDQJCQAWKLK-UHFFFAOYSA-N | Benzenamine, 3-ethynyl-, hydrochloride (1:1) | 3-Ethynylaniline--hydrogen

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 508809009
• Sonrisas canónicas: C#CC1=CC(=CC=C1)N.Cl
• IUPAC Name: 3-ethynylaniline;hydrochloride
• InChIKey: CUNYDQJCQAWKLK-UHFFFAOYSA-N
• INCHI: 1S/C8H7N.ClH/c1-2-7-4-3-5-8(9)6-7;/h1,3-6H,9H2;1H
• Isómeros SMILES: C#CC1=CC(=CC=C1)N.Cl
• Peso molecular: 153.61
• Reaxy-Rn: 6524595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6524595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Acetylides Primary amines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Acetylide - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 153.610 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 153.035 Da
• Monoisotopic Mass: 153.035 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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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