Benzethonium Chloride
TL;DR: Benzethonium Chloride (CAS 121-54-0) is a chemical compound with molecular formula C27H42ClNO2 and molecular weight 447.2904 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
Also Known As: benzethonium chloride, Hyamine, Phemeride, Phemerol Chloride, Quatrachlor
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C27H42ClNO2 |
| Molecular Weight | 447.2904 g/mol |
| XLogP | 3.08 |
| Topological Polar Surface Area (TPSA) | 18.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 12 |
| Exact Mass | 447.2904 Da |
| Heavy Atoms | 31 |
| Complexity | 466.0 |
| Melting Point | 327 to 331 °F (NTP, 1992) |
| Refractive Index | INDEX OF REFRACTION: 1.5101 @ 25 °C/D; INDEX OF REFRACTION FALLS ON REPETITION |
| Solubility | 10 to 50 mg/mL at 64 °F (NTP, 1992) |
| SMILES | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-] |
| InChIKey | UREZNYTWGJKWBI-UHFFFAOYSA-M |
Product Description
Applications: Benzethonium Chloride 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. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
Benzethonium Chloride (CAS 121-54-0) is a pharmaceutical intermediate with the molecular formula C27H42ClNO2 and a molecular weight of 447.29 g/mol. Key physical properties include a solubility: 10 to 50 mg/mL at 64 °F (NTP, 1992). Synonyms include benzethonium chloride and Hyamine.
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 Benzethonium Chloride
Property Insights of Benzethonium Chloride
The XLogP value of 3.08 indicates that Benzethonium Chloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 18.5 Ų, Benzethonium Chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzethonium Chloride has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzethonium Chloride?
The CAS number of Benzethonium Chloride is 121-54-0.
What is the molecular formula of Benzethonium Chloride?
The molecular formula of Benzethonium Chloride is C27H42ClNO2.
What is the molecular weight of Benzethonium Chloride?
The molecular weight of Benzethonium Chloride is 447.2904 g/mol.
What are the applications of Benzethonium Chloride?
Benzethonium Chloride 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. Available from CoreyChem as both catalog item and...
Where can I buy Benzethonium Chloride?
You can request a quote for Benzethonium Chloride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzethonium Chloride?
Yes, CoreyChem provides custom synthesis services for Benzethonium Chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.