3-Chloro-4-(trifluoromethyl)aniline

Base Information

• Chemical Name: 3-Chloro-4-(trifluoromethyl)aniline
• CAS No.: 445-13-6
• Molecular Formula: C7H5ClF3N
• Molecular Weight: 195.572
• Hs Code.: 2921420090
• European Community (EC) Number: 207-152-9
• DSSTox Substance ID: DTXSID40196198
• Nikkaji Number: J153.395I
• Wikidata: Q72434334
• Mol file: 445-13-6.mol

Synonyms:3-Chloro-4-(trifluoromethyl)aniline;445-13-6;4-Amino-2-chlorobenzotrifluoride;3-Chloro-4-trifluoromethylaniline;Benzenamine, 3-chloro-4-(trifluoromethyl)-;EINECS 207-152-9;SCHEMBL439937;DTXSID40196198;3-chloro-4-trifluoromethyl aniline;CL8419;MFCD00278479;AKOS005256241;3-Chloro-4-trifluoromethyl-phenylamine;AM61981;CS-W015715;PS-8281;3-chloro-4-(trifluoromethyl)benzenamine;FT-0600503;EN300-53355

Chemical Property of 3-Chloro-4-(trifluoromethyl)aniline

Chemical Property:

• Vapor Pressure: 0.0333mmHg at 25°C
• Refractive Index: 1.5
• Boiling Point: 242.8 °C at 760 mmHg
• PKA: 1.71±0.10(Predicted)
• Flash Point: 100.6 °C
• PSA: 26.02000
• Density: 1.425g/cm³
• LogP: 3.52220
• Storage Temp.: Room temperature.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 195.0062613
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Chloro-4-trifluoromethylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)Cl)C(F)(F)F
• Uses: 3-Chloro-4-trifluoromethylaniline

Technology Process of 3-Chloro-4-(trifluoromethyl)aniline

There total 5 articles about 3-Chloro-4-(trifluoromethyl)aniline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 12.0%

Bromotrifluoromethane (75-63-8) + 3-chloro-aniline (108-42-9) → 5-chloro-2-(trifluoromethyl)aniline (445-14-7) + 3-chloro-4-(trifluoromethyl)aniline (445-13-6) + 3-chloro-2-(trifluoromethyl)aniline (432-21-3)

Guidance literature:

With α-picoline; sodium metabisulfite; sulfur dioxide; zinc; In N,N-dimethyl-formamide; at 65 ℃; for 3h; under 2250.2 - 3750.3 Torr;

Reference yield:

3-Chloro-4-trifluoromethyl-nitrobenzene (151504-80-2) → 3-chloro-4-(trifluoromethyl)aniline (445-13-6)

Guidance literature:

DOI:10.1016/S0960-894X(03)00586-9

Reference yield:

benzene diazonium chloride (100-34-5) → 3-chloro-4-(trifluoromethyl)aniline (445-13-6)

Guidance literature:

upstream raw materials:

N-(3-chloro-4-trifluoromethyl-phenyl)-phthalimide

Bromotrifluoromethane

3-chloro-aniline

3-Chloro-4-trifluoromethyl-nitrobenzene

Downstream raw materials:

5-methyl-oxazolidine-3-carboxylic acid (3-chloro-4-trifluoromethyl-phenylcarbamoyl)-amide

3-methyl-5-nitro-3H-imidazole-4-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide

2-chloro-4-hydroxybenzotrifluoride

phenyl [3-chloro-4-(trifluoromethyl)phenyl]carbamate

Refernces

• 1、 Tordeux, Marc,Langlois, Bernard,Wakselman, Claude. "Reactions of Trifluoromethyl Bromide and Related Halides: Part 10. Perfluoroalkylation of Aromatic Compounds induced by Sulphur Dioxide Radical Anion Precursors". . p. 2293 - 2299. Retrieved 2007/10/02.
• 2、 -. "Experimental and quantum chemical study on nano-copper immobilized on magnetic graphitic carbon nitride core shell particles; a reusable heterogeneous catalyst toward reduction of nitro arenes". . . Retrieved 2019/03/05.