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| CAS No.: | 95-95-4 |
|---|---|
| Name: | 2,4,5-Trichlorophenol |
| Article Data: | 62 |
| Molecular Structure: | |
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|
|
| Formula: | C6H3Cl3O |
| Molecular Weight: | 197.448 |
| Synonyms: | 2.4,5-Trichlorophenic acid; |
| EINECS: | 202-467-8 |
| Density: | 1.596 g/cm3 |
| Melting Point: | 67-69 °C(lit.) |
| Boiling Point: | 254.8 °C at 760 mmHg |
| Flash Point: | 107.9 °C |
| Appearance: | White to pale brown solid |
| Hazard Symbols: |
 Xn, N, Xi;  T, F
|
| Risk Codes: | 22-36/38-52/53-39/23/24/25-11 |
| Safety: | 26-28-60-61-45-36/37 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 20.23000 |
| LogP: | 3.35240 |
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Specification
The IUPAC name of this chemical is 2,4,5-Trichlorophenol. With the CAS registry number 95-95-4 and EINECS registry number 202-467-8, it is also named as Phenol,2,4,5-trichloro-. In addition, the molecular formula is C6H3Cl3O and the molecular weight is 197.45. It is a kind of white to pale brown solid and belongs to the classes of Condensation & Active Esterification; Synthetic Organic Chemistry; Alphabetic; Pesticides & Metabolites; Q-ZAlphabetic; Organic Building Blocks; Oxygen Compounds; Phenols; Alpha Sort; Analytical Standards; AromaticsChemical Class; Chemical Class; ChloroAnalytical Standards; Halogenated; TP-TZ; T-ZAlphabetic.
Physical properties about this chemical are: (1)ACD/LogP: 3.71; (2)ACD/LogD (pH 5.5): 3.7; (3)ACD/LogD (pH 7.4): 3.24; (4)ACD/BCF (pH 5.5): 381.81; (5)ACD/BCF (pH 7.4): 131.1; (6)ACD/KOC (pH 5.5): 2435.78; (7)ACD/KOC (pH 7.4): 836.37; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 42.81 cm3; (14)Molar Volume: 123.7 cm3; (15)Polarizability: 16.97 ×10-24cm3; (16)Surface Tension: 50.5 dyne/cm; (17)Density: 1.596 g/cm3; (18)Flash Point: 107.9 °C; (19)Enthalpy of Vaporization: 51.21 kJ/mol; (20)Boiling Point: 254.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0106 mmHg at 25°C.
Preparation of 2,4,5-Trichlorophenol: it can be prepared by 2,3,5,6-tetrachlorobenzene. Add 2,3,5,6-tetrachlorobenzene, sodium hydroxide and methanol into the autoclave at first. You should control the temperature for 135-152 °C, the pressure for 0.5-1.4 MPa and maintain the reaction for 14 hours. Then cool the reaction liquid to 60 °C and recover the methanol by distillation. Through crystallization, filtration, neutralization and evaporation you can get the product.
Uses of 2,4,5-Trichlorophenol: it is used as agent to kill mold and comparison samples for gas chromatography. And it can react with benzoyl chloride to get benzoic acid-(2,4,5-trichloro-phenyl ester). This reaction will need reagent aq.10percent NaOH. The reaction time is 15 minutes and the yield is about 77%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable and irritating to eyes and skin. And it is toxic by inhalation, in contact with skin and if swallowed. Moreover, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing and gloves. And you can refer to special instructions/safety data sheets. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, if it contact with your skin, you should wash it immediately with plenty of soap-suds. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). What's more, this material and its container must be disposed of as hazardous waste. You should avoid release to the environment.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(O)c(Cl)cc1Cl
(2)InChI: InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
(3)InChIKey: LHJGJYXLEPZJPM-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 1gm/kg (1000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C310, 1991. | |
| mammal (species unspecified) | LD50 | unreported | 150mg/kg (150mg/kg) | "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 102, 1971. | |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03492, | |
| mouse | LD50 | oral | 600mg/kg (600mg/kg) | Pharmazie. Vol. 30, Pg. 147, 1975. | |
| rat | LD50 | intraperitoneal | 355mg/kg (355mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | British Journal of Pharmacology and Chemotherapy. Vol. 13, Pg. 20, 1958. |
| rat | LD50 | oral | 820mg/kg (820mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 2, Pg. 76, 1943. | |
| rat | LD50 | subcutaneous | 2260mg/kg (2260mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 2, Pg. 76, 1943. |