2,4,5-Trichlorophenoxyacetic acid butyl ester
TL;DR: 2,4,5-Trichlorophenoxyacetic acid butyl ester (CAS 93-79-8) is a chemical compound with molecular formula C12H13Cl3O3 and molecular weight 309.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-(2,4,5-trichlorophenoxy)acetate
Also Known As: Arboricid, Flomore, Tormona, Krzewotoks, Krzewotox
| Molecular Formula | C12H13Cl3O3 |
|---|---|
| Molecular Weight | 309.99 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 309.99304 |
| Heavy Atoms | 18 |
| Complexity | 263.0 |
| Melting Point | 82 to 30.0 °C |
| Boiling Point | 337.2 °C |
| Density | Density: 1.2 @ 20 °C (liq) /2,4,5-T esters/ |
| Solubility | less than 1 mg/mL at 70 °F (NTP, 1992) |
| Flash Point | 265-251.1 °C (OPEN CUP) /2,4,5-T ESTERS/ |
Chemical Identifiers
| CAS Number | 93-79-8 |
|---|---|
| SMILES | CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl |
| InChIKey | FNEXNZUHBCBQTI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,5-Trichlorophenoxyacetic acid butyl ester (CAS 93-79-8), with molecular formula C12H13Cl3O3 and molecular weight 309.99 g/mol. IUPAC: butyl 2-(2,4,5-trichlorophenoxy)acetate.
Chemical Property Profile of 2,4,5-Trichlorophenoxyacetic acid butyl ester
Property Insights of 2,4,5-Trichlorophenoxyacetic acid butyl ester
The XLogP value of 4.9 indicates that 2,4,5-Trichlorophenoxyacetic acid butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 35.5 Ų, 2,4,5-Trichlorophenoxyacetic acid butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,4,5-Trichlorophenoxyacetic acid butyl ester has 0 hydrogen bond donor(s) and 3 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 2,4,5-Trichlorophenoxyacetic acid butyl ester?
The CAS number of 2,4,5-Trichlorophenoxyacetic acid butyl ester is 93-79-8.
What is the molecular formula of 2,4,5-Trichlorophenoxyacetic acid butyl ester?
The molecular formula of 2,4,5-Trichlorophenoxyacetic acid butyl ester is C12H13Cl3O3.
What is the molecular weight of 2,4,5-Trichlorophenoxyacetic acid butyl ester?
The molecular weight of 2,4,5-Trichlorophenoxyacetic acid butyl ester is 309.99 g/mol.
Where can I buy 2,4,5-Trichlorophenoxyacetic acid butyl ester?
You can request a quote for 2,4,5-Trichlorophenoxyacetic acid butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,5-Trichlorophenoxyacetic acid butyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2,4,5-Trichlorophenoxyacetic acid butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.