CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Dichlorophene appears as white slightly cream or light pink-colored powder. Melting point 177 °C. Slight phenolic odor and a saline phenolic taste. Moderately toxic. Used as a fungicide and bactericide. |
|---|---|
| Color/Form | Colorless crystals |
| Odor | Odorless |
| Melting Point | 351 to 352 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Vapor Pressure | 1e-10 mmHg at 77 °F ; 0.0001 mmHg at 212 °F (NTP, 1992) |
| LogP | log Kow = 4.26 |
| Stability/Shelf Life | Slowly oxidized in air. Acidic in reaction, and forms salts with aqueous alkalis. Photolysis in acidic solution in the absence of oxygen results in hydrolysis of one chlorine atom, to give the corresponding phenol; in the presence of oxygen, the corresponding benzoquinone is formed; the same products are formed at pH 9, together with 4-chloro-2,2'-methylenediphenol. |
| Decomposition | When heated to decomposition it emits toxic fumes of /hydrogen chloride/. |
| Dissociation Constants | pKa1 = 7.60; pKa2 = 11.6 |
| Collision Cross Section | 147.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 2140 2140 |
| Other Experimental Properties | Slight phenolic smell, light tan powder /Technical grade/ |
| Chemical Classes | Other Uses -> Biocides/Disinfectants |
COMPUTED DESCRIPTORS
| Molecular Weight | 269.12 g/mol |
|---|---|
| XLogP3 | 4.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 268.0057849 g/mol |
| Monoisotopic Mass | 268.0057849 g/mol |
| Topological Polar Surface Area | 40.5 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 226 |
| 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 | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Dichlorophene appears as white slightly cream or light pink-colored powder. Melting point 177 °C. Slight phenolic odor and a saline phenolic taste. Moderately toxic. Used as a fungicide and bactericide.