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

CAS: 52670-38-9 Cat. No.: E176686 Formula: C₈H₇N 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

Room temperature,Argon charged

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

Room temperature,Argon charged

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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52670-38-9, the molecular formula is C8H7N, and the molecular weight is 117.151 g/mol. InChIKey ALQPJHSFIXARGX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.