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2-Amino-5-Chlorobenzotrifluoride

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Name

2-Amino-5-Chlorobenzotrifluoride

EINECS 207-151-3
CAS No. 445-03-4 Density 1.425 g/cm3
PSA 26.02000 LogP 3.52220
Solubility N/A Melting Point 8.8 °C
Formula C7H5ClF3N Boiling Point 213.2 °C at 760 mmHg
Molecular Weight 195.572 Flash Point 82.7 °C
Transport Information UN 2810 Appearance Clear yellow liquid
Safety 26-36-37/39 Risk Codes 20/21/22-33-36/37/38-41-22
Molecular Structure Molecular Structure of 445-03-4 (2-Amino-5-chlorobenzotrifluoride) Hazard Symbols HarmfulXn, IrritantXi
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;

Article Data 21

2-Amino-5-Chlorobenzotrifluoride Standards and Recommendations

97%

2-Amino-5-Chlorobenzotrifluoride 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. 

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