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| CAS No.: | 445-03-4 |
|---|---|
| Name: | 2-Amino-5-chlorobenzotrifluoride |
| Article Data: | 21 |
| Molecular Structure: | |
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|
|
| Formula: | C7H5ClF3N |
| Molecular Weight: | 195.572 |
| Synonyms: | 4-chloro-α,α,α-trifluoro-o-toluidine;4-chloro-2-trifluoromethylaniline;4-chloro-2-(trifluoromethyl)aniline;4-Chloro-alpha,alpha,alpha-trifluoro-o-toluidine;Benzenamine, 4-chloro-2-(trifluoromethyl)-;2-amino-5-chloro trifluorotoluene;5-Chloro-2-aminobenzotrifluoride; |
| EINECS: | 207-151-3 |
| Density: | 1.425 g/cm3 |
| Melting Point: | 8.8 °C |
| Boiling Point: | 213.2 °C at 760 mmHg |
| Flash Point: | 82.7 °C |
| Appearance: | Clear yellow liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/21/22-33-36/37/38-41-22 |
| Safety: | 26-36-37/39 |
| Transport Information: | UN 2810 |
| PSA: | 26.02000 |
| LogP: | 3.52220 |
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Standards and Recommendations
Specification
The IUPAC name of 2-Amino-5-Chlorobenzotrifluoride is 4-chloro-2-(trifluoromethyl)aniline. With the CAS registry number 445-03-4, it is also named as Benzenamine, 4-chloro-2-(trifluoromethyl)-. The product's categorie is aromatic halides (substituted). It is clear yellow liquid which is soluble in organic solvents, insoluble in water.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 240.5; (6)ACD/BCF (pH 7.4): 240.52; (7)ACD/KOC (pH 5.5): 1761.98; (8)ACD/KOC (pH 7.4): 1762.13; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 40.36 cm3; (14)Molar Volume: 137.1 cm3; (15)Polarizability: 16×10-24 cm3; (16)Surface Tension: 31.9 dyne/cm; (17)Enthalpy of Vaporization: 44.42 kJ/mol; (18)Vapour Pressure: 0.219 mmHg at 25°C; (19)Exact Mass: 195.006261; (20)MonoIsotopic Mass: 195.006261; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 12; (23)Complexity: 159.
Preparation of 2-Amino-5-Chlorobenzotrifluoride: 2-amino-trifluoromethyl reacts with acetylchloride to protect amino, then using chlorine to chlorinate benzene ring at the presence of catalyst, finally we can get the product by hydrolysis.
Uses of 2-Amino-5-Chlorobenzotrifluoride: It is used as intermediate of fungicide. And it is mainly used in cotton dyeing and printing, also used for dyeing viscose fiber. In addition, this chemical is an important intermediate in the production of fluorine-containing herbicides, pharmaceuticals and dye.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin, especially risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: Clc1ccc(cc1N)C(F)(F)F;
2. InChI: InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2.