4-Ethynylaniline(P-APAC) - ≥98%(HPLC) , CAS No.14235-81-5

CAS: 14235-81-5 Cat. No.: E156336 Molecular Weight: 117.15 Beilstein Registry Number: 2205180 EC Number: 628-948-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

P-APAC | p-aminophenylacetylene | p-aminophenyl-acetylene | AKOS005257063 | 1T-1123 | MFCD00168824 | Benzenamine, 4-ethynyl- | SY035744 | F13709 | 4-Ethynyl-phenylamine | SCHEMBL106193 | E0505 | (4-ethynylphenyl)amine | (4-ethynyl-phenyl)-amine | 1-Amino-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

4-Ethynylaniline, also known as p-ethynylaniline, is a terminal alkyne. Its synthesis using 2-methyl-3-butyn-2-ol (MEBYNOL) has been reported. The transition metal catalyzed polymerization of 4-ethynylaniline to afford poly(4-ethynylaniline) has been reported.The impact of the surface functionalization with 4-ethynylaniline on the thermal behavior of multi-walled carbon nanotubes (MWNTs) and graphene has been investigated.

4-Ethynylaniline may be used in the synthesis of N-methyliminodiethyl 4-(4-ethynylphenyliminomethyl)benzeneboronate. It can also be used to prepare an acetylene ligand, HC2-NDI (NDI= 1,4,5,8-naphthalenediimide).

Used as an alkyne component in a synthesis of indoles from nitroarenes in the presence of a palladium-phenantroline catalyst.

Specifications

Synonyms

P-APAC | p-aminophenylacetylene | p-aminophenyl-acetylene | AKOS005257063 | 1T-1123 | MFCD00168824 | Benzenamine, 4-ethynyl- | SY035744 | F13709 | 4-Ethynyl-phenylamine | SCHEMBL106193 | E0505 | (4-ethynylphenyl)amine | (4-ethynyl-phenyl)-amine | 1-Amino-

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504762710
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762710
• Canonical Smiles: C#CC1=CC=C(C=C1)N
• IUPAC Name: 4-ethynylaniline
• InChIKey: JXYITCJMBRETQX-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
• Isomeric SMILES: C#CC1=CC=C(C=C1)N
• WGK Germany: 3
• Molecular Weight: 117.15
• Beilstein: 2205180
• Reaxy-Rn: 2205181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205181&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Acetylide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture & air & light sensitive
• Melt Point(°C): 98-102 °C
• Molecular Weight: 117.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 123.000
• 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: 1

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