CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Benzethonium chloride appears as odorless white crystals or powder with a very bitter taste. A 1% solution in water is slightly alkaline to litmus. (NTP, 1992) |
|---|---|
| Color/Form | COLORLESS CRYSTALS |
| Odor | MILD ODOR |
| Taste | VERY BITTER TASTE |
| Melting Point | 327 to 331 °F (NTP, 1992) |
| Solubility | 10 to 50 mg/mL at 64 °F (NTP, 1992) |
| LogP | 4.0 |
| Decomposition | When heated to decomposition it emits very toxic fumes of /hydrogen choride and nitrogen oxides/. |
| pH | PH OF 1% AQ SOLN IS BETWEEN 4.8 & 5.5 |
| Refractive Index | INDEX OF REFRACTION: 1.5101 @ 25 °C/D; INDEX OF REFRACTION FALLS ON REPETITION |
| Collision Cross Section | 210.3 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | SPLINTERS SLIGHTLY @ 120 °C |
| Chemical Classes | Nitrogen Compounds -> Quaternary Amines |
COMPUTED DESCRIPTORS
| Molecular Weight | 448.1 g/mol |
|---|---|
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 12 |
| Exact Mass | 447.2904073 g/mol |
| Monoisotopic Mass | 447.2904073 g/mol |
| Topological Polar Surface Area | 18.5 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 466 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 2 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Benzethonium chloride appears as odorless white crystals or powder with a very bitter taste. A 1% solution in water is slightly alkaline to litmus. (NTP, 1992)