Simazine
TL;DR: Simazine (CAS 122-34-9) is a chemical compound with molecular formula C7H12ClN5 and molecular weight 201.07812 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
Also Known As: simazine, Gesatop, Princep, Simanex, Gesapun
Application Areas
Top 5 of 20 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H12ClN5 |
| Molecular Weight | 201.07812 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 62.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 201.07812 Da |
| Heavy Atoms | 13 |
| Complexity | 131.0 |
| Melting Point | 437 to 441 °F (NTP, 1992) |
| Density | 1.302 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 6.1e-09 mmHg at 68 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| SMILES | CCNC1=NC(=NC(=N1)Cl)NCC |
| InChIKey | ODCWYMIRDDJXKW-UHFFFAOYSA-N |
Product Description
Applications: Simazine is used in agrochemical development, including crop protection agent synthesis, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Simazine (CAS 122-34-9) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Simazine is a agrochemical intermediate identified by CAS number 122-34-9 and the molecular formula C7H12ClN5 and a molecular weight of 201.08 g/mol. Physically, the compound has a density of 1.302 at 68 °F (NTP, 1992) - Denser than water; will sink g/cm³, a solubility: less than 1 mg/mL at 72 °F (NTP, 1992). It is also known as simazine and Gesatop.
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 Simazine
Property Insights of Simazine
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Simazine. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Simazine. Following Lipinski's Rule of Five, Simazine has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Simazine?
The CAS number of Simazine is 122-34-9.
What is the molecular formula of Simazine?
The molecular formula of Simazine is C7H12ClN5.
What is the molecular weight of Simazine?
The molecular weight of Simazine is 201.07812 g/mol.
What are the applications of Simazine?
Simazine is used in agrochemical development, including crop protection agent synthesis, as well as heterocycle construction in medicinal chemistry and agrochemical discovery. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Simazine (CAS 122-34-9) with...
Where can I buy Simazine?
You can request a quote for Simazine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Simazine?
Yes, CoreyChem provides custom synthesis services for Simazine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.