p-Ethynyltoluene
TL;DR: p-Ethynyltoluene (CAS 766-97-2) is a chemical compound with molecular formula C9H8 and molecular weight 116.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-ethynyl-4-methylbenzene
Also Known As: 4-Ethynyltoluene, 1-Ethynyl-4-methylbenzene, p-Tolylacetylene, p-Ethynyltoluene, 4-Methylphenylacetylene
| Molecular Formula | C9H8 |
|---|---|
| Molecular Weight | 116.06 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 116.0626 |
| Heavy Atoms | 9 |
| Complexity | 118.0 |
Chemical Identifiers
| CAS Number | 766-97-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C#C |
| InChIKey | KSZVOXHGCKKOLL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
p-Ethynyltoluene (CAS 766-97-2), with molecular formula C9H8 and molecular weight 116.06 g/mol. IUPAC: 1-ethynyl-4-methylbenzene.
Chemical Property Profile of p-Ethynyltoluene
Property Insights of p-Ethynyltoluene
The XLogP value of 3.0 indicates that p-Ethynyltoluene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, p-Ethynyltoluene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Ethynyltoluene 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
Frequently Asked Questions
What is the CAS number of p-Ethynyltoluene?
The CAS number of p-Ethynyltoluene is 766-97-2.
What is the molecular formula of p-Ethynyltoluene?
The molecular formula of p-Ethynyltoluene is C9H8.
What is the molecular weight of p-Ethynyltoluene?
The molecular weight of p-Ethynyltoluene is 116.06 g/mol.
Where can I buy p-Ethynyltoluene?
You can request a quote for p-Ethynyltoluene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Ethynyltoluene?
Yes, KEHONG BIO provides custom synthesis services for p-Ethynyltoluene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.