2-Bromo-4-ethynyl-1,3,5-trimethylbenzene
TL;DR: 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene (CAS 6331-53-9) is a chemical compound with molecular formula C11H11Br and molecular weight 222.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-bromo-4-ethynyl-1,3,5-trimethylbenzene
Also Known As: 2-bromo-4-ethynyl-1,3,5-trimethylbenzene, 2-ethynyl-4-bromo-1,3,5-trimethyl-benzene, 1-Bromo-2,4,6-trimethyl-5-ethynylbenzene, 2-Aethinyl-4,4,6-trimethyl-1,3,2-dioxaborinan
| Molecular Formula | C11H11Br |
|---|---|
| Molecular Weight | 222.00 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 222.00441 |
| Heavy Atoms | 12 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 6331-53-9 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1C#C)C)Br)C |
| InChIKey | YPDJIBQBPWUWFJ-UHFFFAOYSA-N |
Product Overview
2-Bromo-4-ethynyl-1,3,5-trimethylbenzene (CAS 6331-53-9), with molecular formula C11H11Br and molecular weight 222.00 g/mol. IUPAC: 2-bromo-4-ethynyl-1,3,5-trimethylbenzene.
Chemical Property Profile of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene
Property Insights of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene
The XLogP value of 4.0 indicates that 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene 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-Bromo-4-ethynyl-1,3,5-trimethylbenzene?
The CAS number of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene is 6331-53-9.
What is the molecular formula of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene?
The molecular formula of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene is C11H11Br.
What is the molecular weight of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene?
The molecular weight of 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene is 222.00 g/mol.
Where can I buy 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene?
You can request a quote for 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Bromo-4-ethynyl-1,3,5-trimethylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.