2-ethynylaniline - ≥97% , CAS No.52670-38-9

CAS: 52670-38-9 Cat. No.: E176686 Molecular Weight: 117.151 EC Number: 628-712-2

GRADE & PURITY ≥97%

Synonyms

A847480 | ALQPJHSFIXARGX-UHFFFAOYSA-N | 2-ethynylbenzenamine | 2-Aminophenylacetylene | 2-Ethynyl-phenylamine | EN300-743880 | 2-Ethynylaniline, 98% | BBL101153 | Benzenamine, 2-ethynyl- | DTXSID30399999 | 2-Ethynylaniline | N-(2-Chloromethyl)-N-methylpip

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

A847480 | ALQPJHSFIXARGX-UHFFFAOYSA-N | 2-ethynylbenzenamine | 2-Aminophenylacetylene | 2-Ethynyl-phenylamine | EN300-743880 | 2-Ethynylaniline, 98% | BBL101153 | Benzenamine, 2-ethynyl- | DTXSID30399999 | 2-Ethynylaniline | N-(2-Chloromethyl)-N-methylpip

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194722
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194722
• Canonical Smiles: C#CC1=CC=CC=C1N
• IUPAC Name: 2-ethynylaniline
• InChIKey: ALQPJHSFIXARGX-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
• Isomeric SMILES: C#CC1=CC=CC=C1N
• WGK Germany: 3
• Molecular Weight: 117.151
• Reaxy-Rn: 1306002
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306002&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.62
• Flash Point(°F): 208.4 °F
• Flash Point(°C): 98 °C
• Boil Point(°C): 229-230°C
• Molecular Weight: 117.150 g/mol
• XLogP3: 1.500
• 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: 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: 1

References

1. Min Zhong, Weichen Sheng, Jianfeng Chen, Han Zhang, Hongping Li, Kan Zhang.  (2025)  Synthesis and isomeric effect of ethynyl-containing sesamol-based monobenzoxazine resins.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2025.106245]