Coumarin
TL;DR: Coumarin (CAS 91-64-5) is a chemical compound with molecular formula C9H6O2 and molecular weight 146.03677 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
chromen-2-one
Also Known As: coumarin, 2H-Chromen-2-one, cumarin, 1,2-Benzopyrone, 2H-1-Benzopyran-2-one
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H6O2 |
| Molecular Weight | 146.03677 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 146.03677 Da |
| Heavy Atoms | 11 |
| Complexity | 196.0 |
| Melting Point | 154 to 158 °F (NTP, 1992) |
| Boiling Point | 568 °F at 760 mmHg (NTP, 1992) |
| Density | 0.935 at 68 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | 304 °F (NTP, 1992) |
| Vapor Pressure | 0.01 mmHg at 117 °F ; 1 mmHg at 223 °F (NTP, 1992) |
| Solubility | less than 0.1 mg/mL at 63.5 °F (NTP, 1992) |
| SMILES | C1=CC=C2C(=C1)C=CC(=O)O2 |
| InChIKey | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
Product Description
Applications: Coumarin is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Coumarin (CAS 91-64-5) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Coumarin (CAS 91-64-5) is a pharmaceutical intermediate with the molecular formula C9H6O2 and a molecular weight of 146.04 g/mol. Key physical properties include a density of 0.935 at 68 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: less than 0.1 mg/mL at 63.5 °F (NTP, 1992). It is also known as coumarin and 2H-Chromen-2-one.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Coumarin
Property Insights of Coumarin
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Coumarin. With a topological polar surface area (TPSA) of 26.3 Ų, Coumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Coumarin 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
What is the CAS number of Coumarin?
The CAS number of Coumarin is 91-64-5.
What is the molecular formula of Coumarin?
The molecular formula of Coumarin is C9H6O2.
What is the molecular weight of Coumarin?
The molecular weight of Coumarin is 146.03677 g/mol.
What are the applications of Coumarin?
Coumarin is used in pharmaceutical synthesis routes and API production, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Coumarin (CAS 91-64-5) with custom synthesis...
Where can I buy Coumarin?
You can request a quote for Coumarin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Coumarin?
Yes, CoreyChem provides custom synthesis services for Coumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.