6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone
TL;DR: 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone (CAS 40507-94-6) is a chemical compound with molecular formula C8H5Cl2NO2 and molecular weight 216.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-chloro-3-(chloromethyl)-1,3-benzoxazol-2-one
Also Known As: Chloromethyl-6-chlorobenzoxazolone, 6-Chloro-3-(chloromethyl)benzoxazol-2(3H)-one, Diethyl (ethoxymethyl)malonate, 2(3H)-BENZOXAZOLONE, 6-CHLORO-3-(CHLOROMETHYL)-, 6-chloro-3-(chloromethyl)benzo[d]oxazol-2(3H)-one
| Molecular Formula | C8H5Cl2NO2 |
|---|---|
| Molecular Weight | 216.97 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 216.96973 |
| Heavy Atoms | 13 |
| Complexity | 224.0 |
Chemical Identifiers
| CAS Number | 40507-94-6 |
|---|---|
| SMILES | C1=CC2=C(C=C1Cl)OC(=O)N2CCl |
| InChIKey | DNIHQVLDLSLGQP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone (CAS 40507-94-6), with molecular formula C8H5Cl2NO2 and molecular weight 216.97 g/mol. IUPAC: 6-chloro-3-(chloromethyl)-1,3-benzoxazol-2-one.
Chemical Property Profile of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone
Property Insights of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone. With a topological polar surface area (TPSA) of 29.5 Ų, 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone 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 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone?
The CAS number of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone is 40507-94-6.
What is the molecular formula of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone?
The molecular formula of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone is C8H5Cl2NO2.
What is the molecular weight of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone?
The molecular weight of 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone is 216.97 g/mol.
Where can I buy 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone?
You can request a quote for 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone?
Yes, KEHONG BIO provides custom synthesis services for 6-Chloro-3-(chloromethyl)-2(3H)-benzoxazolone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.