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| | 4-Amino-3-chlorobenzotrifluoride Basic information |
| | 4-Amino-3-chlorobenzotrifluoride Chemical Properties |
| Boiling point | 214-218 °C(lit.) | | density | 1.4160 g/mL at 25 °C(lit.) | | refractive index | n20/D 1.5030(lit.) | | Fp | 218 °F | | storage temp. | Keep in dark place,Sealed in dry,Room Temperature | | pka | 0.82±0.10(Predicted) | | form | clear liquid | | color | Colorless to Light yellow | | BRN | 4179703 | | InChI | InChI=1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2 | | InChIKey | MBBUTABXEITVNY-UHFFFAOYSA-N | | SMILES | C1(N)=CC=C(C(F)(F)F)C=C1Cl | | CAS DataBase Reference | 39885-50-2(CAS DataBase Reference) |
| Hazard Codes | Xi,Xn,N,T | | Risk Statements | 36/37/38-20/21/22-50-24-20/22 | | Safety Statements | 26-36-36/37/39-23-61-45 | | RIDADR | UN2810 | | WGK Germany | 3 | | Hazard Note | Irritant | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 29039990 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 3 Dermal
Acute Tox. 3 Oral
Acute Tox. 4 Inhalation
Aquatic Acute 1
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 4-Amino-3-chlorobenzotrifluoride Usage And Synthesis |
| Chemical Properties | clear light yellow to yellow liquid after melting | | Uses | 4-Amino-3-chlorobenzotrifluoride serves as a starting material for the synthesis of 5-chloro-N-(2-chloro-4-(trifluoromethyl)phenyl)-2-hydroxybenzamide [3]. | | Definition | ChEBI: 2-Chloro-4-(trifluoromethyl)aniline is a member of (trifluoromethyl)benzenes. | | Synthesis | The general procedure for the synthesis of 3-chloro-4-aminobenzotrifluoride and 3-amino-4-chlorobenzotrifluoride from 3,4-dichlorobenzotrifluoride was as follows:
1. 1050 mL of N-methylpyrrolidone and 102 g of anhydrous activated potassium fluoride were added to an autoclave followed by 377 g of 3,4-dichlorobenzotrifluoride.
2. 158 g of ammonia was vented from a pressure tank into the reactor at ambient temperature.
3. the reaction mixture was heated to 245-250°C over a period of 2 hours, at which time the reactor pressure reached 30-32 kg/cm2 .
4. continued to add excess ammonia from the pressure tank to maintain reactor pressure of 38-40 kg/cm2 at 245-250°C liquid temperature.
5. maintain the reaction mixture at 245-250°C and 38-40 kg/cm2 pressure for 8 hours.
6. cool the reaction mixture to ambient temperature, vent and recover unreacted ammonia.
7. Filter the reaction mixture and separate the products by fractional distillation. Based on the consumed 3,4-dichlorobenzotrifluoride, 3-chloro-4-aminobenzotrifluoride in 77% yield and 3-amino-4-chlorobenzotrifluoride in 13% yield were obtained. | | References | [1] Patent: WO2011/107998, 2011, A1. Location in patent: Page/Page column 17
[2] Patent: US2013/30190, 2013, A1. Location in patent: Paragraph 0060
[3]
Li, R., Zhang, Z., Huang, S., Peng, K., Jiang, H., Shen, J., Zhang, B., Jiang, X. (2023). Synthesis, cytotoxicity, and pharmacokinetic evaluations of niclosamide analogs for anti-SARS-CoV-2. European Journal of Medicinal Chemistry, 253, 115320. https://doi.org/10.1016/j.ejmech.2023.115320
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| | 4-Amino-3-chlorobenzotrifluoride Preparation Products And Raw materials |
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