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| CAS No.: | 101-20-2 |
|---|---|
| Name: | Triclocarban |
| Molecular Structure: | |
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|
|
| Formula: | C13H9 Cl3 N2 O |
| Molecular Weight: | 315.586 |
| Synonyms: | Carbanilide,3,4,4'-trichloro- (6CI,7CI,8CI);1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea;3,4,4'-Trichlorocarbanilide;3,4,4'-Trichlorodiphenylurea;3-(4-Chlorophenyl)-1-(3,4-dichlorophenyl)urea;Cusiter;Cuticura;Cutisan;ENT26925;Genoface;N-(3,4-Dichlorophenyl)-N'-(4-chlorophenyl)urea;N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea;NSC 72005;Preventol SB;Preventol SB extra;Procutene;Solubacter;TCC; |
| EINECS: | 202-924-1 |
| Density: | 1.534 g/cm3 |
| Melting Point: | 254-256 °C(lit.) |
| Boiling Point: | 344.2 °C at 760 mmHg |
| Flash Point: | 162 °C |
| Solubility: | <0.1 g/100 mL at 26 °C in water |
| Appearance: | white crystals or powder |
| Hazard Symbols: |
 N
|
| Risk Codes: | 50/53 |
| Safety: | Moderately toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 41.13000 |
| LogP: | 5.43680 |
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| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate; triethylamine; sodium iodide at 50℃; under 760.051 Torr; for 24h; | 94% |
| Conditions | Yield |
|---|---|
| 1.) C6H6, reflux, 2.) C6H6, reflux; Yield given; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 83℃; for 24h; Irradiation; further reagents, further conditions; |
| Conditions | Yield |
|---|---|
| With glucose-6-phosphate dehydrogenase; β-D-glucopyranose-6-phosphate; mouse glutathione-S-transferase; recombinant CYP1B1 coexpressed with cytochrome P450 reductase; 1-chloro-2,4-dinitro-benzene; magnesium chloride In dimethyl sulfoxide at 37℃; for 3h; Reagent/catalyst; Microbiological reaction; |
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Specification
The triclocarban , with the CAS register number 101-20-2, is also known to us as tcc ; solubacter ; procutene ; n-(3,4-dichlorophenyl)-n'-(4-chlorophenyl)urea ; n-(4-chlorophenyl)-n-(3,4-dichlorophenyl)-urea ; trichlorocarbanilide ; triclocarban ; 3,4,4’-trichloro-carbanilid .
Properties of this kind of chemcial are as below: (1)ACD/BCF (pH 5.5): 13684.5 ; (2)ACD/BCF (pH 7.4): 13679.94 ; (3)ACD/KOC (pH 5.5): 31790.71 ; (4)ACD/KOC (pH 7.4): 31780.1 ; (5)#H bond acceptors: 3 ; (6)#H bond donors: 2 ; (7)#Freely Rotating Bonds: 2 ; (8)Polar Surface Area: 23.55 ; (9)Index of Refraction: 1.702 ; (10)Molar Refractivity: 79.75 cm3 ; (11)Molar Volume: 205.7 cm3 ; (12)Polarizability: 31.61 ×10-24 cm3 ; (13)Surface Tension: 60.2 dyne/cm ; (14)Density: 1.534 g/cm3 ; (15)Flash Point: 162 °C ; (16)Enthalpy of Vaporization: 58.82 kJ/mol ; (17)Boiling Point: 344.2 °C at 760 mmHg ; (18)Vapour Pressure: 6.67E-05 mmHg at 25°C .
It is a kind of white crystals or powder and it is insoluble in water. It has wide application in the daily chemcial bacteriostatic agent, such as washing powder, soap, shampoo, for it has the function of bacteriostat. Besides, it belongs to the product category of organics.
As for its stability, it is stable and incompatible with strong oxidizing agents strong bases. Being a dangerous chemical for the environment, it may present an immediate or delayed danger to one or more components of the environment. Beside, it is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. So while doing it, we need to be very careful. This material and its container must be disposed of as hazardous waste. And avoid releasing to the environment and refer to special instructions/safety data sheet. If you need more safety information, you could refer to the WGK Germany 2.
In addition, you could convert the following data information into the molecular structure:
SMILES:Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
InChI:InChI=1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
InChIKey:ICUTUKXCWQYESQ-UHFFFAOYAL
Below are the toxcity information:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 2100mg/kg (2100mg/kg) | Labo-Pharma-Problemes et Techniques. Vol. 27, Pg. 306, 1979. | |
| rabbit | LD50 | skin | > 7940ug/kg (7.94mg/kg) | National Technical Information Service. Vol. OTS0524327-1, | |
| rat | LD50 | oral | > 34600mg/kg (34600mg/kg) | Toxicology and Applied Pharmacology. Vol. 33, Pg. 171, 1975. |