3-Chloromethyl-4,4-dichlorobutenoic acid
TL;DR: 3-Chloromethyl-4,4-dichlorobutenoic acid (CAS 215226-72-5) is a chemical compound with molecular formula C5H5Cl3O2 and molecular weight 201.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-4,4-dichloro-3-(chloromethyl)but-2-enoic acid
Also Known As: 3-Chloromethyl-4,4-dichlorobutenoic acid, 3-(Chloromethyl)-4,4-dichloro-2-butenoic acid, 2-Butenoic acid, 3-(chloromethyl)-4,4-dichloro-, (E)-4,4-dichloro-3-(chloromethyl)but-2-enoic acid, 4,4-DICHLORO-3-(CHLOROMETHYL)-2-BUTENOIC ACID
| Molecular Formula | C5H5Cl3O2 |
|---|---|
| Molecular Weight | 201.94 g/mol |
| LogP | 2.0399 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 201.93552 |
| Heavy Atoms | 10 |
| Complexity | 152.97205 |
Chemical Identifiers
| CAS Number | 215226-72-5 |
|---|---|
| SMILES | C(/C(=C\C(=O)O)/C(Cl)Cl)Cl |
Product Overview
3-Chloromethyl-4,4-dichlorobutenoic acid (CAS 215226-72-5), with molecular formula C5H5Cl3O2 and molecular weight 201.94 g/mol. IUPAC: (E)-4,4-dichloro-3-(chloromethyl)but-2-enoic acid.
Chemical Property Profile of 3-Chloromethyl-4,4-dichlorobutenoic acid
Property Insights of 3-Chloromethyl-4,4-dichlorobutenoic acid
The XLogP value of 2.0399 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloromethyl-4,4-dichlorobutenoic acid. With a topological polar surface area (TPSA) of 37.3 Ų, 3-Chloromethyl-4,4-dichlorobutenoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloromethyl-4,4-dichlorobutenoic acid has 1 hydrogen bond donor(s) and 1 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-Chloromethyl-4,4-dichlorobutenoic acid?
The CAS number of 3-Chloromethyl-4,4-dichlorobutenoic acid is 215226-72-5.
What is the molecular formula of 3-Chloromethyl-4,4-dichlorobutenoic acid?
The molecular formula of 3-Chloromethyl-4,4-dichlorobutenoic acid is C5H5Cl3O2.
What is the molecular weight of 3-Chloromethyl-4,4-dichlorobutenoic acid?
The molecular weight of 3-Chloromethyl-4,4-dichlorobutenoic acid is 201.94 g/mol.
Where can I buy 3-Chloromethyl-4,4-dichlorobutenoic acid?
You can request a quote for 3-Chloromethyl-4,4-dichlorobutenoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloromethyl-4,4-dichlorobutenoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloromethyl-4,4-dichlorobutenoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.