3-Ethynyl perylene - ≥98% , CAS No.132196-66-8

CAS: 132196-66-8 Cat. No.: E171433 Formula: C₂₂H₁₂ Molecular Weight: 276.33

GRADE & PURITY ≥98%

Synonyms

VOVKFLKDPQAQIR-UHFFFAOYSA-N | 3-Ethynylperylene | 3-Ethynyl perylene | R02-0002 | Perylene, 3-ethynyl- | BP-28910 | 3-perylenylacetylene | DTXSID60157423

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

VOVKFLKDPQAQIR-UHFFFAOYSA-N | 3-Ethynylperylene | 3-Ethynyl perylene | R02-0002 | Perylene, 3-ethynyl- | BP-28910 | 3-perylenylacetylene | DTXSID60157423

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

3-ethynyl naphthalene is PAH (polycyclic aromatic hydrocarbon) containing five fused rings. The planarity of the molecule leads to the low solubility of its derivatives and its excellent fluorescence.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C#CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC5=C4C3=CC=C5
• IUPAC Name: 3-ethynylperylene
• InChIKey: VOVKFLKDPQAQIR-UHFFFAOYSA-N
• INCHI: 1S/C22H12/c1-2-14-12-13-20-18-10-4-7-15-6-3-9-17(21(15)18)19-11-5-8-16(14)22(19)20/h1,3-13H
• Isomeric SMILES: C#CC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC5=C4C3=CC=C5
• Molecular Weight: 276.33
• Reaxy-Rn: 7585386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7585386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

• Molecular Weight: 276.300 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 276.094 Da
• Monoisotopic Mass: 276.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 482.000
• 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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 132196-66-8, the molecular formula is C22H12, and the molecular weight is 276.33 g/mol. InChIKey VOVKFLKDPQAQIR-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.