4-tert-Butylphenyl chloroacetate
TL;DR: 4-tert-Butylphenyl chloroacetate (CAS 6953-53-3) is a chemical compound with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-tert-butylphenyl) 2-chloroacetate
Also Known As: 4-tert-butylphenyl chloroacetate, p-t-butylphenyl chloroacetate, (4-tert-butylphenyl)2-chloroacetate, (4-tert-butylphenyl) 2-chloroacetate, Acetic acid, 2-chloro-,4-(1,1-dimethylethyl)phenyl ester
| Molecular Formula | C12H15ClO2 |
|---|---|
| Molecular Weight | 226.08 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.07605 |
| Heavy Atoms | 15 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 6953-53-3 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)OC(=O)CCl |
| InChIKey | PYLFASLKMVYXQY-UHFFFAOYSA-N |
Product Overview
4-tert-Butylphenyl chloroacetate (CAS 6953-53-3), with molecular formula C12H15ClO2 and molecular weight 226.08 g/mol. IUPAC: (4-tert-butylphenyl) 2-chloroacetate.
Chemical Property Profile of 4-tert-Butylphenyl chloroacetate
Property Insights of 4-tert-Butylphenyl chloroacetate
The XLogP value of 3.9 indicates that 4-tert-Butylphenyl chloroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 4-tert-Butylphenyl chloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-tert-Butylphenyl chloroacetate 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 4-tert-Butylphenyl chloroacetate?
The CAS number of 4-tert-Butylphenyl chloroacetate is 6953-53-3.
What is the molecular formula of 4-tert-Butylphenyl chloroacetate?
The molecular formula of 4-tert-Butylphenyl chloroacetate is C12H15ClO2.
What is the molecular weight of 4-tert-Butylphenyl chloroacetate?
The molecular weight of 4-tert-Butylphenyl chloroacetate is 226.08 g/mol.
Where can I buy 4-tert-Butylphenyl chloroacetate?
You can request a quote for 4-tert-Butylphenyl chloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-tert-Butylphenyl chloroacetate?
Yes, KEHONG BIO provides custom synthesis services for 4-tert-Butylphenyl chloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.