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

CAS: 207226-02-6 Cat. No.: E588043 Summenformel: C₈H₇N·HCl Molekulargewicht: 153.61 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 508809009
• Kanonisches Lächeln: 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
• Isomere SMILES: C#CC1=CC(=CC=C1)N.Cl
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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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