(3,4-Dimethylphenyl) 2,2,2-trifluoroacetate
TL;DR: (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate (CAS 1957-55-7) is a chemical compound with molecular formula C10H9F3O2 and molecular weight 218.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,4-dimethylphenyl) 2,2,2-trifluoroacetate
Also Known As: 3,4-Dimethylphenol, TFA, 3,4-Dimethylphenyl trifluoroacetate, (3,4-dimethylphenyl) 2,2,2-trifluoroacetate, Trifluoroacetic acid 3,4-dimethylphenyl ester, Acetic acid, trifluoro-, 3,4-xylyl ester
| Molecular Formula | C10H9F3O2 |
|---|---|
| Molecular Weight | 218.06 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 218.05547 |
| Heavy Atoms | 15 |
| Complexity | 237.0 |
Chemical Identifiers
| CAS Number | 1957-55-7 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)OC(=O)C(F)(F)F)C |
| InChIKey | VZDBXQOEWSTLFJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3,4-Dimethylphenyl) 2,2,2-trifluoroacetate (CAS 1957-55-7), with molecular formula C10H9F3O2 and molecular weight 218.06 g/mol. IUPAC: (3,4-dimethylphenyl) 2,2,2-trifluoroacetate.
Chemical Property Profile of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate
Property Insights of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate
The XLogP value of 3.5 indicates that (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate has 0 hydrogen bond donor(s) and 5 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 (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate?
The CAS number of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate is 1957-55-7.
What is the molecular formula of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate?
The molecular formula of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate is C10H9F3O2.
What is the molecular weight of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate?
The molecular weight of (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate is 218.06 g/mol.
Where can I buy (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate?
You can request a quote for (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate?
Yes, KEHONG BIO provides custom synthesis services for (3,4-Dimethylphenyl) 2,2,2-trifluoroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.