2-Methylphenylacetylene
TL;DR: 2-Methylphenylacetylene (CAS 42560-91-8) is a chemical compound with molecular formula CC1=CC=CC=C1C#C 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-2-methylbenzene
Also Known As: 2-Ethynyltoluene, 2-Methylphenylacetylene, 1-Ethynyl-2-methylbenzene, ethynyltoluene, toluylacetylene
| Molecular Formula | CC1=CC=CC=C1C#C |
|---|---|
| Molecular Weight | 116.06 g/mol |
| LogP | 2.5 |
| 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 | 126.0 |
Chemical Identifiers
| CAS Number | 42560-91-8 |
|---|---|
| SMILES | CC1=CC=CC=C1C#C |
| InChIKey | MYBSUWNEMXUTAX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylphenylacetylene (CAS 42560-91-8), with molecular formula CC1=CC=CC=C1C#C and molecular weight 116.06 g/mol. IUPAC: 1-ethynyl-2-methylbenzene.
Chemical Property Profile of 2-Methylphenylacetylene
Property Insights of 2-Methylphenylacetylene
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Methylphenylacetylene. With a topological polar surface area (TPSA) of 0.0 Ų, 2-Methylphenylacetylene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Methylphenylacetylene 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 2-Methylphenylacetylene?
The CAS number of 2-Methylphenylacetylene is 42560-91-8.
What is the molecular formula of 2-Methylphenylacetylene?
The molecular formula of 2-Methylphenylacetylene is CC1=CC=CC=C1C#C.
What is the molecular weight of 2-Methylphenylacetylene?
The molecular weight of 2-Methylphenylacetylene is 116.06 g/mol.
Where can I buy 2-Methylphenylacetylene?
You can request a quote for 2-Methylphenylacetylene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylphenylacetylene?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylphenylacetylene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.