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| CAS No.: | 57729-79-0 |
|---|---|
| Name: | 4-AMINO-3-CHLORO-5-NITROBENZOTRIFLUORIDE |
| Molecular Structure: | |
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|
|
| Formula: | C7H4ClF3N2O2 |
| Molecular Weight: | 240.569 |
| Synonyms: | 4-Amino-3-chloro-5-nitrobenzotrifluoride;TX 104; |
| Density: | 1.614 g/cm3 |
| Melting Point: | 65-69 °C |
| Boiling Point: | 257.6 °C at 760 mmHg |
| Flash Point: | 109.6 °C |
| Appearance: | yellow to orange-brown crystalline powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-36/37/39 |
| Transport Information: | UN 3276 |
| PSA: | 71.84000 |
| LogP: | 3.95360 |
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Specification
The Benzenamine, 2-chloro-6-nitro-4-(trifluoromethyl)-, with the CAS registry number of 57729-79-0, is also known as 4-Amino-3-chloro-5-nitrobenzotrifluoride. It belongs to the product categories of Aromatic Halides (substituted); Amines; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. This chemical's molecular formula is C7H4ClF3N2O2 and molecular weight is 240.57. What's more, its IUPAC name is 2-Chloro-6-nitro-4-(trifluoromethyl)aniline. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.
Physical properties about Benzenamine, 2-chloro-6-nitro-4-(trifluoromethyl)- are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.21; (4)ACD/LogD (pH 7.4): 4.21; (5)ACD/BCF (pH 5.5): 925.57; (6)ACD/BCF (pH 7.4): 925.57; (7)ACD/KOC (pH 5.5): 4623.34; (8)ACD/KOC (pH 7.4): 4623.34; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 46.9 cm3; (15)Molar Volume: 149 cm3; (16)Surface Tension: 43 dyne/cm; (17)Density: 1.614 g/cm3; (18)Flash Point: 109.6 °C; (19)Enthalpy of Vaporization: 49.52 kJ/mol; (20)Boiling Point: 257.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0144 mmHg at 25 °C.
Preparation: this chemical is prepared by 1-Chloro-2-fluoro-3-nitro-5-trifluoromethyl-benzene. The reaction needs reagent NH4OH. The reaction time is 0.5 hour. The yield is about 95 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 3-Chloro-5-trifluoromethyl-benzene-1, 2-diamine by heating. This reaction needs catalyst Pd/C. Meanwhile, it needs solvents Ethanol and Cyclohexene. The reaction time is 1.2 hours. The yield is about 43 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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(cc([N+]([O-])=O)c1N)C(F)(F)F
(2) InChI: InChI=1/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
(3) InChIKey: JLWRJMVXRUKFPA-UHFFFAOYAE