Phenylacetylene
TL;DR: Phenylacetylene (CAS 536-74-3) is a chemical compound with molecular formula C8H6 and molecular weight 102.04695 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethynylbenzene
Also Known As: Ethynylbenzene, PHENYLACETYLENE, Phenylethyne, ethynyl-benzene, Benzene, ethynyl-
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H6 |
| Molecular Weight | 102.04695 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 102.04695 Da |
| Heavy Atoms | 8 |
| Complexity | 98.0 |
| Melting Point | -45 °C |
| Boiling Point | 142 °C @760 [mm Hg] |
| Density | 0.94 @25 °C |
| Vapor Pressure | 2.06 [mmHg] |
| SMILES | C#CC1=CC=CC=C1 |
| InChIKey | UEXCJVNBTNXOEH-UHFFFAOYSA-N |
Product Description
Applications: Phenylacetylene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Phenylacetylene (CAS 536-74-3) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Phenylacetylene is a heterocyclic building block identified by CAS number 536-74-3 and the molecular formula C8H6 and a molecular weight of 102.05 g/mol. Physically, the compound has a density of 0.94 @25 °C g/cm³. It is also known as Ethynylbenzene and PHENYLACETYLENE.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Phenylacetylene
Property Insights of Phenylacetylene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenylacetylene. With a topological polar surface area (TPSA) of 0.0 Ų, Phenylacetylene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenylacetylene has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Phenylacetylene?
The CAS number of Phenylacetylene is 536-74-3.
What is the molecular formula of Phenylacetylene?
The molecular formula of Phenylacetylene is C8H6.
What is the molecular weight of Phenylacetylene?
The molecular weight of Phenylacetylene is 102.04695 g/mol.
What are the applications of Phenylacetylene?
Phenylacetylene is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Phenylacetylene (CAS 536-74-3) with...
Where can I buy Phenylacetylene?
You can request a quote for Phenylacetylene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Phenylacetylene?
Yes, CoreyChem provides custom synthesis services for Phenylacetylene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.