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| CAS No.: | 95-94-3 |
|---|---|
| Name: | 1,2,4,5-TETRACHLOROBENZENE |
| Molecular Structure: | |
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|
|
| Formula: | C6H2Cl4 |
| Molecular Weight: | 215.894 |
| Synonyms: | NSC 27003;s-Tetrachlorobenzene; |
| EINECS: | 202-466-2 |
| Density: | 1.573 g/cm3 |
| Melting Point: | 139 °C |
| Boiling Point: | 246.924 °C at 760 mmHg |
| Flash Point: | 108.2 °C |
| Solubility: | insoluble in water. <0.1 g/100 mL at 21 °C |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn, T, F
|
| Risk Codes: | 22-36/37/38-23/24/25-11 |
| Safety: | 26-36-45-27-16 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 0.00000 |
| LogP: | 4.30020 |
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Uses
1,2,4,5-Tetrachlorobenzene(95-94-3) is used as an intermediate or building block to make herbicides, insecticides and defoliants. It is
also used to make other chemicals like 2,4,5-trichlorophenol and 2,4,5-trichlorophenoxyacetic acid.
Specification
The 1,2,4,5-Tetrachlorobenzene, with the CAS registry number 95-94-3, is also known as s-Tetrachlorobenzene. It belongs to the product categories of Organics; Chlorine Compounds; Aryl; C6; Halogenated Hydrocarbons; Pesticides & Metabolites; Q-ZAlphabetic; Alpha Sort; TA - TE; T-ZAlphabetic; Volatiles/ Semivolatiles. Its EINECS number is 202-466-2. This chemical's molecular formula is C6H2Cl4 and molecular weight is 215.89. What's more, its systematic name is 1,2,4,5-Tetrachlorobenzene. Its classification codes are: (1)TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule)under TSCA]; (2)Tumor data. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as organic synthetic intermediate.
Physical properties of 1,2,4,5-Tetrachlorobenzene are: (1)ACD/LogP: 4.228; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)ACD/BCF (pH 5.5): 962.32; (6)ACD/BCF (pH 7.4): 962.32; (7)ACD/KOC (pH 5.5): 4754.01; (8)ACD/KOC (pH 7.4): 4754.01; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 45.833 cm3; (14)Molar Volume: 137.236 cm3; (15)Polarizability: 18.17×10-24cm3; (16)Surface Tension: 42.7 dyne/cm; (17)Density: 1.573 g/cm3; (18)Flash Point: 108.176 °C; (19)Enthalpy of Vaporization: 46.447 kJ/mol; (20)Boiling Point: 246.924 °C at 760 mmHg; (21)Vapour Pressure: 0.04 mmHg at 25°C.
Uses of 1,2,4,5-Tetrachlorobenzene: it can be used to produce 1,4-dibromo-2,3,5,6-tetrachloro-benzene by heating. It will need reagents Br2, AlBr3 with the reaction time of 3 hours. The yield is about 97%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is irritating to eyes, respiratory system and skin. This substance is toxic by inhalation, in contact with skin and if swallowed. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(cc(c1Cl)Cl)Cl)Cl
(2)Std. InChI: InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
(3)Std. InChIKey: JHBKHLUZVFWLAG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 107, 1952. | |
| mouse | LD50 | oral | 1035mg/kg (1035mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: GENERAL ANESTHETIC | Hygiene and Sanitation Vol. 30(1-3), Pg. 8, 1965. |
| rabbit | LD50 | oral | 1500mg/kg (1500mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 30(1), Pg. 9, 1965. |
| rat | LD50 | oral | 1500mg/kg (1500mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Hygiene and Sanitation Vol. 30(1-3), Pg. 8, 1965. |