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CAS No. : | 3380-34-5 | MDL No. : | MFCD00800992 |
Formula : | C12H7Cl3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XEFQLINVKFYRCS-UHFFFAOYSA-N |
M.W : | 289.54 | Pubchem ID : | 5564 |
Synonyms : |
Irgasan;Cloxifenolum
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.01 |
TPSA : | 29.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.69 cm/s |
Log Po/w (iLOGP) : | 2.98 |
Log Po/w (XLOGP3) : | 4.76 |
Log Po/w (WLOGP) : | 5.14 |
Log Po/w (MLOGP) : | 4.28 |
Log Po/w (SILICOS-IT) : | 4.43 |
Consensus Log Po/w : | 4.32 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.02 |
Solubility : | 0.00274 mg/ml ; 0.00000946 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.11 |
Solubility : | 0.00225 mg/ml ; 0.00000777 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.92 |
Solubility : | 0.000347 mg/ml ; 0.0000012 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | General procedure: FIGURES 8A-8C are illustrations of the hydroxylation of arenes mediated by 4,5-dichlorophthaloyl peroxide. To examine the scope of the hydroxylation reaction mediated by 4,5-dichlorophthaloyl peroxide (2), two general sets of reaction conditions were developed. The oxidations are carried out using either 1.3 equivalents of 4,5-dichlorophthaloyl peroxide (2) at 50 C or 2.5 equivalents heated to 75 C. Operationally the reaction proceeds without the need for special exclusion of air and the use of commercial grade HFIP is sufficient. Thermogravimetric analysis indicates that 4,5-dichlorophthaloyl peroxide has a point of decomposition at 135 C. Therefore, all reactions reported are conducted at or below 75 C. While we have not encountered exothermic reactions, appropriate precautions must be used similar to those for all experiments using peroxides. Isolated yields are given below each entry. The yield in parentheses refers to the starting material recovered. The minor regioisomeric positions are labeled with the respective carbon atom number and, after the major isomer, listed sequentially. Reaction conducted at 0C. Prior to the addition of 4,5-dichlorophthaloyl peroxide (2) p-toluenesulfonic acid monohydrate (1.0 equiv.) was added to the solution of 3(y). | |
(1) Rinse A (Low Water/High Solvent): Humectants: 10% glycerine, 7% sorbitol Solvents: 10% ethanol, 7% propylene glycol Water: 65.05% Polysorbate 20 0.1% Triclosan: 0.03% | ||
(1) Rinse A (Low Water/High Solvent) Humectants: 10% glycerine, 7% sorbitol Solvents: 10% ethanol, 7% propylene glycol Water: 65.05% Triclosan: 0. 03% |
(2) Rinse C (High Water/Low Solvent Sufficient to dissolve all Triclosan) Humectants: 15% glycerine Solvents: 6% ethanol Water: 77.85% Triclosan: 0.03% | ||
Examples of compounds of formula (I) are: 5,5'-dichloro-2,2'-dihydroxydiphenyl methane; (Dichlorophene). 2,2'-dihydroxy-3,5,6,3',5',6'-hexachloro diphenylmethane; (Hexachlorophene). 3,3'-dibromo-5,5'-dichloro-2,2'-dihydroxydiphenylmethane (Bromochlorophene); and 2,4,4'-trichloro-2'-hydroxydiphenyl ether (Triclosan). | ||
Rifamycin and derivatives thereof (e.g. Rifampin), Linocomycin, Bacitracin and salts thereof, ... 5-chloro-7-iodo-8-hydroxyquinoline. 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid, oxolinic acid. quinoxaline-1,4-di-N-oxide, 3-(1,4-dioxo-2-quinoxalinemethylene)-carbazinic acid methyl ester. 2-hydroxy-2'4,4'-trichloro-diphenyl ether. | ||
Example 4 Preparation of 5-chloro-2-(2,4-dichlorophenoxy)phenol by Baeyer-Villiger oxidation with m-chloroperbenzoic acid (MCPBA) (third and fourth reaction stage) 6.3 g of the acetyl compound of the formula (102) are suspended in 40 ml of deionized water at 20 C. 9.8 g of m-chloroperbenzoic acid (MCPBA) are scattered in and the mixture is heated with stirring. A resin/water phase is formed from 52 C.; the mixture is heated to about 80 C. and this temperature is maintained for 6 hours. The mixture is treated with 0.5 g of sodium hydrogen sulfite to eliminate excess peroxide. Two clear phases are obtained by addition of 50 ml of ethylene chloride and 4 g of 10N NaOH. The water phase having a pH of about 12 is separated off; the solvent phase is washed with water until neutral. After distillation of the solvent, 5.5 g of crystallizing compound of the formula (104) remain (phenol ester intermediate). For hydrolysis, the phenol ester is dissolved in 50 ml of ethylene chloride and 10 ml of 5N sodium hydroxide solution. The solution is heated to 70-73 C., this temperature is maintained for 15 minutes, then the pH is adjusted to about 4 using acetic acid and the phases are separated. After removal of the solvents, 4.9 g of beige-coloured crude product of the formula (105) are obtained. After clarifying filtration and recrystallization from petroleum ether 80/110, the pure product is obtained in colourless crystals and with a melting point of 56 to 57 C. | ||
Example 5 Preparation of 5-chloro-2-(2,4-dichlorophenoxy)phenol by Baever-Villiger oxidation with NaBO3 (third and fourth reaction stage) 6.3 g of the acetyl compound of the formula (102) are suspended in 20 ml of trifluoroacetic acid and the suspension is treated at 20 C. with 9.3 g of sodium perborate tetrahydrate. It is heated to 40 C. and this temperature is maintained for 90 minutes with good stirring. | ||
Example V - Inventive Composition containing Triclosan Same composition as Example 1 to which 5.0% w/v n-propanol and 1% w/v phenoxyethanol have been added and the triclosan increased to 1% w/v. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid; In water; at 25℃; for 0.25h;Electrochemical reaction; Sonication;Kinetics; | TCS solutions were prepared of a stock solution for each experiment. The conductivity, measured by a digital conductivity meter (GMH 3430, Greisinger electronic GmbH, Regenstauf, Germany), was adjusted to a desired value by addition of electrolytes. The solution was filled in the reactor and the electrodes were immersed in the system. After taking 2 mL sample (initial TCS concentration) for HPLC, the sonoelectrochemical system run for 15 min and the temperature was adjusted by the thermostat. The energy was measured with an energy monitor (Energy Monitor 3000, Conrad electronics, Hirschau, Germany). After completion of the reaction, another sample was taken directly from the solution and measured by HPLC. The pH measurements were performed at the same temperature with the help of a microprocessor pH-meter (Hanna Instruments Deutschland GmbH, Kehl am Rhein, Germany). | |
With manganese(II) sulfate; Trametes versicolor IBL-04 extracellular manganese peroxidase; dihydrogen peroxide; In aq. buffer;Enzymatic reaction;Kinetics; | General procedure: The enzymatic removal of NP and TCS was performed according to Cabana et al. [25]. The reaction mixture contained EDCs (NP or TCS; 10 ppm), purified MnPs, Na-malonate buffer (50 mmol/L; pH = 4.5), MnSO4 (50 mumol/L), and 0.4 mmol/L H2O2. During NP treatment, 0.5% methanol and 0.075% Tween-80 were added to the reaction mixture to enhance the solubility of NP. The reaction was performed at 30 C with stirring at 150 r/min. For the MnP-mediator system, 0.2 mmol/L MnSO4 was added to the reaction mixture as MnP treatment. To verify that degradation was specifically caused by enzymatic oxidation, a control reaction was conducted using distilled water instead of enzyme solution. Samples were periodically collected to investigate the remaining enzymatic activities and EDC concentration. |
Tags: 3380-34-5 synthesis path| 3380-34-5 SDS| 3380-34-5 COA| 3380-34-5 purity| 3380-34-5 application| 3380-34-5 NMR| 3380-34-5 COA| 3380-34-5 structure
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H223 | Flammable aerosol |
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H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
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H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
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Health hazards | |
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H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
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H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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