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3-Amino-4-Chlorobenzotrifluoride

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Name

3-Amino-4-Chlorobenzotrifluoride

EINECS 204-475-7
CAS No. 121-50-6 Density 1.428 g/cm3
PSA 26.02000 LogP 3.52220
Solubility water: 11 g/L (60 °C) Melting Point 10 °C
Formula C7H5ClF3N Boiling Point 208 °C at 760 mmHg
Molecular Weight 195.572 Flash Point 79.6 °C
Transport Information UN 2810 6.1/PG 3 Appearance clear colorless to light yellow liquid
Safety 36/37-60-57-36/37/39-26-36 Risk Codes 20/21/22-51/53-36/37/38
Molecular Structure Molecular Structure of 121-50-6 (3-Amino-4-chlorobenzotrifluoride) Hazard Symbols HarmfulXn,IrritantXi,DangerousN
Synonyms

3-Amino-4-chloro-alpha,alpha,alpha-trifluorotoluene;2-Chloro-5-(trifluoromethyl)aniline;4-Chloro-3-aminobenzotrifluoride;6-Chloro-3-(trifluoromethyl)aniline;6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine;AI3-26183;Azoene Fast Orange RD Salt;BRN 0879910;C.I. 37050;CCRIS 2816;Daito Orange Salt RD;Diazo Fast Orange RD;

Article Data 15

3-Amino-4-Chlorobenzotrifluoride Specification

The IUPAC name of 3-Amino-4-Chlorobenzotrifluoride is 2-chloro-5-(trifluoromethyl)aniline. With the CAS registry number 121-50-6, it is also named as 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine. The product's categories are trifluoromethylbenzene serise; amines; blocks; fluoro compounds; aromatic halides (substituted); aniline; miscellaneous. It is clear colorless to light yellow liquid which is moderate toxic and flammable. 3-Amino-4-Chlorobenzotrifluoride will produce toxic nitrogen oxide, chloride and fluoride fumes when buring. In addition, the storage environment should be ventilate, low-temperature and dry. Furthermore, it is used as intermediates of medicine and pesticide.

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.

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. In addition, 3-Amino-4-Chlorobenzotrifluoride is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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. Use appropriate container to avoid environmental contamination. This material and its container must be disposed of as hazardous waste.

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.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,

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