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| CAS No.: | 20098-48-0 |
|---|---|
| Name: | 3,4,5-Trichloronitrobenzene |
| Molecular Structure: | |
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| Formula: | C6H2Cl3NO2 |
| Molecular Weight: | 226.446 |
| Synonyms: | 1,2,3-Trichloro-5-nitrobenzene;NSC 523881; |
| EINECS: | 243-511-6 |
| Density: | 1.651 g/cm3 |
| Melting Point: | 68-71 °C(lit.) |
| Boiling Point: | 284.1 °C at 760 mmHg |
| Flash Point: | 125.6 °C |
| Solubility: | Insoluble in water |
| Appearance: | Pale-yellow crystals or yellow crystalline solid. |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37/39 |
| Transport Information: | UN 2811 |
| PSA: | 45.82000 |
| LogP: | 4.07820 |
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Specification
The Benzene,1,2,3-trichloro-5-nitro-, with CAS registry number 20098-48-0, belongs to the following product categories: (1)Aromatic Halides (substituted); (2)Chlorine Compounds; (3)Nitro Compounds; (4)Nitro Compounds; (5)Nitrogen Compounds; (6)Organic Building Blocks. It has the systematic name of 1,2,3-trichloro-5-nitrobenzene. The main use of this chemical is for medicines intermediates.
Physical properties of Benzene,1,2,3-trichloro-5-nitro-: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.74; (4)ACD/LogD (pH 7.4): 3.74; (5)ACD/BCF (pH 5.5): 409.99; (6)ACD/BCF (pH 7.4): 409.99; (7)ACD/KOC (pH 5.5): 2581.22; (8)ACD/KOC (pH 7.4): 2581.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 47.48 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 18.82×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Enthalpy of Vaporization: 50.2 kJ/mol; (19)Vapour Pressure: 0.00522 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,6-dichloro-4-nitro-aniline. This reaction will need reagents glacial acetic acid, concentrated sulfuric acid, methyl nitrite.
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When you are using this chemical, please be cautious about it as the following:
The Trimesic acid irritates to eyes, respiratory system and skin. This chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc([N+]([O-])=O)cc(Cl)c1Cl
(2)InChI: InChI=1/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
(3)InChIKey: HHLCSFGOTLUREE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H2Cl3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
(5)Std. InChIKey: HHLCSFGOTLUREE-UHFFFAOYSA-N