3-Chlorobenzotrifluoride

Base Information

• Chemical Name: 3-Chlorobenzotrifluoride
• CAS No.: 98-15-7
• Molecular Formula: C7H4ClF3
• Molecular Weight: 180.557
• Hs Code.: 29039990
• European Community (EC) Number: 202-642-9
• NSC Number: 10308
• UN Number: 2234
• UNII: VS44Q3D3NR
• DSSTox Substance ID: DTXSID4024773
• Nikkaji Number: J61.497A
• Wikidata: Q72517325
• ChEMBL ID: CHEMBL1875215
• Mol file: 98-15-7.mol

Synonyms:1-chloro-3-(trifluoromethyl)benzene

Chemical Property of 3-Chlorobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 9.37mmHg at 25°C
• Melting Point: -55.4 °C
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 135.9 °C at 760 mmHg
• Flash Point: 38.3 °C
• PSA: 0.00000
• Density: 1.338 g/cm³
• LogP: 3.35880
• Water Solubility.: <0.1 g/100 mL at 22℃
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.9953623
• Heavy Atom Count: 11
• Complexity: 132
• Transport DOT Label: Flammable Liquid

Purity/Quality:

90% 99% ^*data from raw suppliers

3-Chlorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 10-36/37/38
• Safety Statements: 16-26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C(F)(F)F
• Uses: Intermediate in manufacturing of dyes and pharmaceuticals, dielectrics, insecticides. 3-Chlorobenzotrifluoride is used as an intermediate in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 3-Chlorobenzotrifluoride

There total 30 articles about 3-Chlorobenzotrifluoride 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: 100.0%

3-(trifluoromethyl)benzoic acid (454-92-2) → 3-chlorotrifluoromethylbenzene (98-15-7)

Guidance literature:

With trichloroisocyanuric acid; bromine; In tetrachloromethane; at -10 - 100 ℃; for 18h; Photolysis;

Reference yield: 77.0%

3-iodochlorobenzene (625-99-0) + 1,10-phenanthroline trifluoroacetic acid cuprous (I) → 3-chlorotrifluoromethylbenzene (98-15-7)

Guidance literature:

With sodium fluoride; In N,N-dimethyl-formamide; at 140 ℃; for 8h; Inert atmosphere; Sealed tube;

DOI:10.1002/chem.201504306

Reference yield: 70.0%

3-Trifluoromethylphenol (98-17-9) → 3-chlorotrifluoromethylbenzene (98-15-7)

Guidance literature:

With phenylphosphorus tetrachloride; at 160 ℃;

DOI:10.1021/jo00297a087

upstream raw materials:

α,α,α-trifluorotoluene

3-trifluoromethylaniline

benzoyl chloride

Benzotrichlorid

Downstream raw materials:

1-methyl-3-(3-(trifluoromethyl)phenoxy)benzene

1-methoxy-4-(3-trifluoromethyl-phenoxy)-benzene

Benzoic acid 1-methyl-1-(3-trifluoromethyl-phenyl)-ethyl ester

2,4-dinitro-5-chlorobenzotrifluoride

Refernces

• 1、 -. "PROCESS FOR THE PREPARATION OF ORGANIC HALIDES". Paragraph 00146. . Retrieved 2017/08/01.
• 2、 Yang, Jing-Yun,Xu, Xiu-Hua,Qing, Feng-Ling. "Copper-mediated trifluoromethylation of diaryliodonium salts with difluoromethyltriflate". . p. 45 - 51. Retrieved 2016/05/09.