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| CAS No.: | 88-06-2 |
|---|---|
| Name: | 2,4,6-Trichlorophenol |
| Article Data: | 122 |
| Molecular Structure: | |
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| Formula: | C6H3Cl3O |
| Molecular Weight: | 197.448 |
| Synonyms: | 2,4,6-T;2,4,6-Trichlorfenol;2,4,6-Trichlorfenol [Czech];2,4,6-Trichlorophenol;4-06-00-01005 (Beilstein Handbook Reference);BRN 0776729;Dowicide 2S;HSDB 4013;NCI-C02904; |
| EINECS: | 201-795-9 |
| Density: | 1.596 g/cm3 |
| Melting Point: | 65-68 °C |
| Boiling Point: | 246 °C at 760 mmHg |
| Flash Point: | 95.9 °C |
| Solubility: | 0.8 g/L in water |
| Appearance: | yellow to pinkish-orange needles or orange fluffy solid |
| Hazard Symbols: |
 Xn, N, T, F
|
| Risk Codes: | 22-36/38-50/53-40-52/53-39/23/24/25-23/24/25-11 |
| Safety: | 36/37-60-61-45-16 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 20.23000 |
| LogP: | 3.35240 |
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Specification
The IUPAC name of 2,4,6-Trichlorophenol is 2,4,6-trichlorophenol. With the CAS registry number 88-06-2, it is also named as Phenachlor. The product's categories are Phenoles and Thiophenoles; Alphabetic; TP-TZ; Organic Building Blocks; Oxygen Compounds; Phenols; Pesticides & Metabolites; Q-Z Alphabetic; Method 552 Analytical Standards; 500 Series Drinking Water Methods; Chloro EPA; TP - TZ; Alpha Sort; Analytical Standards; Aromatics Chemical Class; Chemical Class; Chloro Analytical Standards; Halogenated; Phenols Volatiles / Semivolatiles; T-ZAlphabetic. Besides, it is yellow to pinkish-orange needles or orange fluffy solid, which should be stored in sealed, ventilated and dry place at 0-6 °C. In addition, its molecular formula is C6H3Cl3O and molecular weight is 197.45.
The other characteristics of this product can be summarized as: (1)EINECS: 201-795-9; (2)ACD/LogP: 3.58; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.54; (5)ACD/LogD (pH 7.4): 2.7; (6)ACD/BCF (pH 5.5): 284.15; (7)ACD/BCF (pH 7.4): 41.33; (8)ACD/KOC (pH 5.5): 1941.77; (9)ACD/KOC (pH 7.4): 282.45; (10)#H bond acceptors: 1; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 42.81 cm3; (15)Molar Volume: 123.7 cm3; (16)Surface Tension: 50.5 dyne/cm; (17)Density: 1.596 g/cm3; (18)Flash Point: 95.9 °C; (19)Melting Point: 65-68 °C; (20)Water Solubility: 0.8 g/L; (21)Enthalpy of Vaporization: 50.27 kJ/mol; (22)Boiling Point: 246 °C at 760 mmHg; (23)Vapour Pressure: 0.0177 mmHg at 25 °C.
Preparation of 2,4,6-Trichlorophenol: this chemical can be prepared by Phenol. First, you can add Phenol into the reactor, then add Chlorine for 12 hours. The pre-reaction temperature is 60-65 °C, and then the temperature is 70-75 °C for 2-3 hours. After add Chlorine, please keep warm for 1 hour. At last, you can obtian this chemical by treating with Sodium sulfite.
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Uses of 2,4,6-Trichlorophenol: this chemical is used as a fungicide, herbicide, insecticide, antiseptic, defoliant, and glue preservative. What's more, it can react with Benzenesulfonyl chloride to get Benzenesulfonic acid-(2,4,6-trichloro-phenyl ester).
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This reaction needs diluted KOH-solution.
When you are using this chemical, please be cautious about it as the following: it is highly flammable. Please keep away from sources of ignition. It is also harmful if swallowed and irritating to eyes, skin. Moreover, it is toxic by inhalation, in contact with skin and if swallowed, and danger of very serious irreversible effects. Limited evidence of a carcinogenic effect. You should wear suitable protective clothing and gloves.Additionally, it is very toxic and harmful to aquatic organisms that may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. Please avoid release to the environment. Refer to special instructions / safety data sheets. Furthermore, in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=C(C(=C1Cl)O)Cl)Cl
(2)InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
(3)InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
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 | oral | 454mg/kg (454mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980. | |
| mammal (species unspecified) | LD50 | skin | 700mg/kg (700mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980. | |
| rat | LD50 | intraperitoneal | 276mg/kg (276mg/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) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 1176, 1966. |