2-(Trifluoromethoxy)phenylacetic acid

Base Information

• Chemical Name: 2-(Trifluoromethoxy)phenylacetic acid
• CAS No.: 220239-67-8
• Molecular Formula: C9H7 F3 O3
• Molecular Weight: 220.148
• Hs Code.: 2918990090
• European Community (EC) Number: 642-471-0
• DSSTox Substance ID: DTXSID30380468
• Wikidata: Q72511475
• Mol file: 220239-67-8.mol

Synonyms:2-(Trifluoromethoxy)phenylacetic acid;220239-67-8;2-(2-(Trifluoromethoxy)phenyl)acetic acid;2-[2-(trifluoromethoxy)phenyl]acetic Acid;[2-(trifluoromethoxy)phenyl]acetic acid;Benzeneacetic acid, 2-(trifluoromethoxy)-;MFCD00236325;{2-[(trifluoromethyl)oxy]phenyl}acetic acid;SCHEMBL534254;DTXSID30380468;2-trifluoromethoxyphenylacetic acid;BBL028447;CK1036;STK802213;AKOS005258517;PS-7874;CS-0081167;FT-0644024;2-[2-(trifluoromethyloxy)phenyl]ethanoic acid;EN300-264366;A815846;[2-(Trifluoromethoxy)phenyl]acetic acid, AldrichCPR

Chemical Property of 2-(Trifluoromethoxy)phenylacetic acid

Chemical Property:

• Vapor Pressure: 0.0133mmHg at 25°C
• Melting Point: 54-56°C
• Boiling Point: 247.9°C at 760 mmHg
• PKA: 4.02±0.10(Predicted)
• Flash Point: 103.7°C
• PSA: 46.53000
• Density: 1.399g/cm³
• LogP: 2.21230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 220.03472857
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

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

2-(Trifluoromethoxy)phenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Trifluoromethoxy)phenylacetic acid

There total 1 articles about 2-(Trifluoromethoxy)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-(2-trifluoromethoxyphenyl)acetonitrile (137218-25-8) → 2-[2-(trifluoromethoxy)phenyl]acetic acid (220239-67-8)

Guidance literature:

With concentrated aqueous HCl; acetic acid;

Reference yield: 87.0%

2-[2-(trifluoromethoxy)phenyl]acetic acid (220239-67-8) + 1.3-chlorobromopropane (109-70-6) → 5-chloro-2-[2-(trifluoromethoxy)phenyl]pentanoic acid (1262107-19-6)

Guidance literature:

2-[2-(trifluoromethoxy)phenyl]acetic acid; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2h;

1.3-chlorobromopropane; In tetrahydrofuran; hexane; at 20 ℃; for 16h;

Reference yield: 87.0%

2-[2-(trifluoromethoxy)phenyl]acetic acid (220239-67-8) + 1-(2-methylaminoethyl)pyrrolidine (32776-22-0) → N-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[(2-trifluoromethoxy)phenyl]acetamide (1030630-28-4)

Guidance literature:

2-[2-(trifluoromethoxy)phenyl]acetic acid; With dicyclohexyl-carbodiimide; In dichloromethane; for 0.166667h;

1-(2-methylaminoethyl)pyrrolidine; In dichloromethane; at 20 ℃; for 0.333333h;

DOI:10.1021/jm7013666

upstream raw materials:

2-(2-trifluoromethoxyphenyl)acetonitrile

Downstream raw materials:

2-trifluoromethoxyphenylacetyl chloride

N-[4-(4-dimethylamino-quinazolin-2-ylamino)-cyclohexylmethyl]-2-(2-trifluoromethoxy-phenyl)-acetamide

N-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[(2-trifluoromethoxy)phenyl]acetamide

N-methyl-N-(2-piperidin-1-ylethyl)-2-[(2-trifluoromethoxy)phenyl]acetamide

Refernces

• 1、 -. "PIPERAZINE OXYTOCIN RECEPTOR ANTAGONISTS". . . Retrieved 2008/06/13.