3-Chlorocoumarin
TL;DR: 3-Chlorocoumarin (CAS 92-45-5) is a chemical compound with molecular formula C9H5ClO2 and molecular weight 180.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chlorochromen-2-one
Also Known As: 3-Chlorocoumarin, 3-chlorochromen-2-one, 3-Chloro-2H-chromen-2-one, chlorocoumarin, Coumarin, 3-chloro-
| Molecular Formula | C9H5ClO2 |
|---|---|
| Molecular Weight | 180.00 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.9978 |
| Heavy Atoms | 12 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 92-45-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(C(=O)O2)Cl |
| InChIKey | CKCOPMSBJBNBCQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chlorocoumarin (CAS 92-45-5), with molecular formula C9H5ClO2 and molecular weight 180.00 g/mol. IUPAC: 3-chlorochromen-2-one.
Chemical Property Profile of 3-Chlorocoumarin
Property Insights of 3-Chlorocoumarin
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chlorocoumarin. With a topological polar surface area (TPSA) of 26.3 Ų, 3-Chlorocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chlorocoumarin 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 3-Chlorocoumarin?
The CAS number of 3-Chlorocoumarin is 92-45-5.
What is the molecular formula of 3-Chlorocoumarin?
The molecular formula of 3-Chlorocoumarin is C9H5ClO2.
What is the molecular weight of 3-Chlorocoumarin?
The molecular weight of 3-Chlorocoumarin is 180.00 g/mol.
Where can I buy 3-Chlorocoumarin?
You can request a quote for 3-Chlorocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chlorocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Chlorocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.