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| CAS No.: | 89-69-0 |
|---|---|
| Name: | 1,2,4-Trichloro-5-nitrobenzene |
| Article Data: | 24 |
| Molecular Structure: | |
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|
|
| Formula: | C6H2Cl3NO2 |
| Molecular Weight: | 226.446 |
| Synonyms: | 1,4,5-Trichloro-2-nitrobenzene;2,4,5-Trichloro-1-nitrobenzene;2,4,5-Trichloronitrobenzene;3,4,6-Trichloronitrobenzene;NSC 50660;NSC 56980;NSC 60975; |
| EINECS: | 201-931-7 |
| Density: | 1.651 g/cm3 |
| Melting Point: | 52-57 °C |
| Boiling Point: | 290.9 °C at 760 mmHg |
| Flash Point: | 129.7 °C |
| Solubility: | 27 mg/L (20 °C ) in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 50/53-20/21/22 |
| Safety: | 61-60-36/37-28-25 |
| Transport Information: | UN 3077 |
| PSA: | 45.82000 |
| LogP: | 4.07820 |
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Specification
The IUPAC name of this chemical is 1,2,4-Trichloro-5-nitrobenzene. With the CAS registry number 89-69-0 and EINECS 201-931-7, it is also named as Benzene, 1,2,4-trichloro-5-nitro-. And the molecular formula of this chemical is C6H2Cl3NO2. It is a kind of white to light yellow crystal powder, and belongs to the product categories of Chlorine Compounds and Nitro Compounds.
The physical properties of 1,2,4-Trichloro-5-nitrobenzene are as following: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82 Å2; (9)Index of Refraction: 1.609; (10)Molar Refractivity: 47.48 cm3; (11)Molar Volume: 137.1 cm3; (12)Polarizability: 18.82×10-24cm3; (13)Surface Tension: 53.2 dyne/cm; (14)Density: 1.651 g/cm3; (15)Flash Point: 129.7 °C; (16)Enthalpy of Vaporization: 50.91 kJ/mol; (17)Boiling Point: 290.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00351 mmHg at 25°C.
Preparation and use of 1,2,4-Trichloro-5-nitrobenzene: It can be obtained by nitrifying 1,2,4-trichlorobenzene with mixed acid. And it is used as intermediates of difunisal.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. It is also very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Avoid contact with eyes; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc([N+]([O-])=O)c(Cl)cc1Cl
(2)InChI: InChI=1/C6H2Cl3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
(3)InChIKey: IBRBMZRLVYKVRF-UHFFFAOYAH
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 100mg/kg (100mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| mouse | LDLo | oral | 1070mg/kg (1070mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985. |