2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)
TL;DR: 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) (CAS 73758-47-1) is a chemical compound with molecular formula C18H8Cl6O4 and molecular weight 497.86 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2,3,6-trichlorobenzoyl)oxybut-2-ynyl 2,3,6-trichlorobenzoate
Also Known As: 2-Butyne-1,4-diolbis, 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate), 2-Butyne-1,4 bis(2,3,6-trichlorobenzoate), 2-Butyne-1,3,6-trichlorobenzoate), but-2-yne-1,4-diyl bis(2,3,6-trichlorobenzoate)
| Molecular Formula | C18H8Cl6O4 |
|---|---|
| Molecular Weight | 497.86 g/mol |
| LogP | 7.2 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 499.85242 |
| Heavy Atoms | 28 |
| Complexity | 582.0 |
Chemical Identifiers
| CAS Number | 73758-47-1 |
|---|---|
| SMILES | C1=CC(=C(C(=C1Cl)C(=O)OCC#CCOC(=O)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl |
| InChIKey | OSABWJORQUASPX-UHFFFAOYSA-N |
Product Overview
2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) (CAS 73758-47-1), with molecular formula C18H8Cl6O4 and molecular weight 497.86 g/mol. IUPAC: 4-(2,3,6-trichlorobenzoyl)oxybut-2-ynyl 2,3,6-trichlorobenzoate.
Chemical Property Profile of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)
Property Insights of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)
The XLogP value of 7.2 indicates that 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)?
The CAS number of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) is 73758-47-1.
What is the molecular formula of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)?
The molecular formula of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) is C18H8Cl6O4.
What is the molecular weight of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)?
The molecular weight of 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) is 497.86 g/mol.
Where can I buy 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)?
You can request a quote for 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate)?
Yes, KEHONG BIO provides custom synthesis services for 2-Butyne-1,4-diol, bis(2,3,6-trichlorobenzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.