3-Ethynylaniline - ≥98% , CAS No.54060-30-9

CAS: 54060-30-9 Cat. No.: E109740 Formula: C₈H₇N Molecular Weight: 117.15 EC Number: 258-944-6

GRADE & PURITY ≥98%

Synonyms

A7863 | CAS-110-26-9 | HY-W007423 | 3-ethynylbenzenamine | A1122 | F11443 | m-Aminophenylacetylene | isooctylnitrate | 3-Ethynylaniline | 3-ethynyl-aniline | 3-ethynylphenylamine | 3-ethynyl-phenylamine | STR05978 | 3-Ethynyl aniline | N,N'-ETHYLENEBIS(ST

Storage

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

Shipped In

Wet ice

Overview

It is used as Pharmaceutical intermediate.

3-Ethynylaniline is a terminal alkyne that can be prepared by the reduction of 3-ethylnylnitrobenzene

Specifications

Synonyms

A7863 | CAS-110-26-9 | HY-W007423 | 3-ethynylbenzenamine | A1122 | F11443 | m-Aminophenylacetylene | isooctylnitrate | 3-Ethynylaniline | 3-ethynyl-aniline | 3-ethynylphenylamine | 3-ethynyl-phenylamine | STR05978 | 3-Ethynyl aniline | N,N'-ETHYLENEBIS(ST

Specifications & Purity

≥98%

Application

3-Ethynylaniline may be used in the synthesis of the following benzoxazine monomers: bis{4-[3-(3-ethynylphenyl)(2H,4Hbenzo[3,4-e]1,3-oxazin-6-yloxy)]phenyl}phenylphosphino-1-one [3-(3-ethynylphenyl)(2H,4Hbenzo[3,4-e]1,3-oxazaperhydroin-6-yl)][3-(3-ethynyl

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%

Names and Identifiers

Pubchem Sid

488187366

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187366

Canonical Smiles

C#CC1=CC(=CC=C1)N

IUPAC Name

3-ethynylaniline

InChIKey

NNKQLUVBPJEUOR-UHFFFAOYSA-N

INCHI

1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2

Isomeric SMILES

C#CC1=CC(=CC=C1)N

WGK Germany

3

UN Number

1993

Molecular Weight

117.15

Reaxy-Rn

2935417

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2935417&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

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive;Light sensitive
• Refractive Index: 1.6150 to 1.6190
• Flash Point(°F): 212 °F
• Boil Point(°C): 120°C/20mmHg
• 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: 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 54060-30-9, the molecular formula is C8H7N, and the molecular weight is 117.15 g/mol. InChIKey NNKQLUVBPJEUOR-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.