三氯乙酸甲酯
TL;DR: 三氯乙酸甲酯 (CAS 598-99-2) is a chemical compound with molecular formula C3H3Cl3O2 and molecular weight 175.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
三氯乙酸甲酯
methyl 2,2,2-trichloroacetate
Also Known As: METHYL TRICHLOROACETATE, methyl 2,2,2-trichloroacetate, Methyl trichlroracetate, Methyltrichloroacetate, Methyl trichloroacetic acid
| Molecular Formula | C3H3Cl3O2 |
|---|---|
| Molecular Weight | 175.92 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 175.91986 |
| Heavy Atoms | 8 |
| Complexity | 95.0 |
| Vapor Pressure | 5.5 [mmHg] |
Chemical Identifiers
| CAS Number | 598-99-2 |
|---|---|
| SMILES | COC(=O)C(Cl)(Cl)Cl |
| InChIKey | VHFUHRXYRYWELT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
三氯乙酸甲酯 (CAS 598-99-2), with molecular formula C3H3Cl3O2 and molecular weight 175.92 g/mol. IUPAC: methyl 2,2,2-trichloroacetate.
Chemical Property Profile of 三氯乙酸甲酯
Property Insights of 三氯乙酸甲酯
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 三氯乙酸甲酯. With a topological polar surface area (TPSA) of 26.3 Ų, 三氯乙酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 三氯乙酸甲酯 has 0 hydrogen bond donor(s) and 2 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 三氯乙酸甲酯?
The CAS number of 三氯乙酸甲酯 is 598-99-2.
What is the molecular formula of 三氯乙酸甲酯?
The molecular formula of 三氯乙酸甲酯 is C3H3Cl3O2.
What is the molecular weight of 三氯乙酸甲酯?
The molecular weight of 三氯乙酸甲酯 is 175.92 g/mol.
Where can I buy 三氯乙酸甲酯?
You can request a quote for 三氯乙酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 三氯乙酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 三氯乙酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.