4-Chloro-3-(trifluoromethyl)phenylacetic acid

Base Information

• Chemical Name: 4-Chloro-3-(trifluoromethyl)phenylacetic acid
• CAS No.: 22902-86-9
• Molecular Formula: C9H6ClF3O2
• Molecular Weight: 238.594
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80393260
• Wikidata: Q82191967
• Mol file: 22902-86-9.mol

Synonyms:4-Chloro-3-(trifluoromethyl)phenylacetic acid;22902-86-9;2-[4-chloro-3-(trifluoromethyl)phenyl]acetic Acid;2-(4-chloro-3-(trifluoromethyl)phenyl)acetic acid;4-CHLORO-3-TRIFLUOROMETHYLPHENYLACETIC ACID;MFCD04116012;4-Chloro-3-(trifluoromethyl)phenylaceticacid;SCHEMBL1590516;DTXSID80393260;CL9127;AKOS015956952;AM83251;CS-W022145;DS-2528;SY103325;4-Chloro-3-(trifluoromethyl)phenyl acetic acid;A22116;(4-Chloro-3-trifluoromethyl-phenyl)-acetic acid;[4-chloro-3-(trifluoromethyl)phenyl]acetic acid;EN300-1932993;Benzeneacetic acid, 4-chloro-3-(trifluoromethyl)-

Chemical Property of 4-Chloro-3-(trifluoromethyl)phenylacetic acid

Chemical Property:

• Vapor Pressure: 0.000867mmHg at 25°C
• Melting Point: 82-84℃
• Boiling Point: 291.9oC at 760 mmHg
• PKA: 4.02±0.10(Predicted)
• Flash Point: 130.3oC
• PSA: 37.30000
• Density: 1.469g/cm3
• LogP: 2.98590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.0008416
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-3-(trifluoromethyl)phenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)C(F)(F)F)Cl

Technology Process of 4-Chloro-3-(trifluoromethyl)phenylacetic acid

There total 2 articles about 4-Chloro-3-(trifluoromethyl)phenylacetic acid 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:

2-(4-chloro-3-(trifluoromethyl)phenyl)acetonitrile (22902-82-5) → 2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid (22902-86-9)

Guidance literature:

With hydrogenchloride; water; In acetic acid; at 100 ℃; for 2h;

Reference yield:

→ 2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid (22902-86-9)

Guidance literature:

Reference yield: 82.0%

4-(6,7-dimethoxyquinolin-4-yloxy)-3-methoxyphenylamine (479690-16-9) + 2-[4-chloro-3-(trifluoromethyl)phenyl]acetic acid (22902-86-9) → 2-(4-chloro-3-(trifluoromethyl)phenyl)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-methoxyphenyl)acetamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/acs.jmedchem.9b00280

upstream raw materials:

2-(4-chloro-3-(trifluoromethyl)phenyl)acetonitrile

Downstream raw materials:

methyl 2-(4-chloro-3-(trifluoromethyl)phenyl)acetate

C₂₇H₂₇ClF₃N₃O₄

(S)-tert-butyl 2-((5-(2-(4-chloro-3-(trifluoromethyl)phenyl)acetamido)-1-oxoisoquinolin-2(1H)-yl)methyl)pyrrolidine-1-carboxylate