Methyl 4-amino-2,3,5,6-tetrafluorobenzoate

Base Information

• Chemical Name: Methyl 4-amino-2,3,5,6-tetrafluorobenzoate
• CAS No.: 715-37-7
• Molecular Formula: C8H5 F4 N O2
• Molecular Weight: 223.127
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID40382094
• Nikkaji Number: J315.164F
• Wikidata: Q82173398
• Mol file: 715-37-7.mol

Synonyms:methyl 4-amino-2,3,5,6-tetrafluorobenzoate;715-37-7;Methyl 4-aminotetrafluorobenzoate;4-amino-2,3,5,6-tetrafluorobenzoic acid methyl ester;MFCD04039253;Methyl 4-amino-2,3,5,6-tetrafluoro-benzoate;4-Amino-2,3,5,6-tetrafluoro-benzoic acid methyl ester;Benzoic acid, 4-amino-2,3,5,6-tetrafluoro-, methyl ester;4-Aminotetrafluorobenzoic acid, methyl ester;Methyl4-amino-2,3,5,6-tetrafluorobenzoate;SCHEMBL505374;DTXSID40382094;4-(Methoxycarbonyl)tetrafluoroaniline;BBL101973;STL555770;AKOS016003619;AT33472;SB79960;MS-20342;FT-0707946;A837236;4-Amino-2,3,5,6-tetrafluoro-Benzoicacid methyl ester

Chemical Property of Methyl 4-amino-2,3,5,6-tetrafluorobenzoate

Chemical Property:

• Vapor Pressure: 0.000493mmHg at 25°C
• Melting Point: 116.5oC
• Boiling Point: 313.5°C at 760 mmHg
• PKA: -2.35±0.10(Predicted)
• Flash Point: 143.4°C
• PSA: 52.32000
• Density: 1.523g/cm³
• LogP: 2.19300
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 223.02564105
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-Amino-2,3,5,6-tetrafluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C(=C(C(=C1F)F)N)F)F

Technology Process of Methyl 4-amino-2,3,5,6-tetrafluorobenzoate

There total 16 articles about Methyl 4-amino-2,3,5,6-tetrafluorobenzoate 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: 94.0%

methyl 4-azidotetrafluorobenzoate (122590-75-4) → methyl 4-amino-2,3,5,6-tetrafluorobenzoate (715-37-7)

Guidance literature:

With tin(ll) chloride; In ethanol; ethyl acetate; for 0.0166667h; Ambient temperature;

DOI:10.1080/00397919308009788

Reference yield: 87.0%

methanol (67-56-1) + 4-amino-2,3,5,6-tetrafluorobenzoic acid (944-43-4) → methyl 4-amino-2,3,5,6-tetrafluorobenzoate (715-37-7)

Guidance literature:

With thionyl chloride; at 0 - 65 ℃; for 12h;

Reference yield: 75.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 4-amino-2,3,5,6-tetrafluorobenzoic acid (944-43-4) → methyl 4-amino-2,3,5,6-tetrafluorobenzoate (715-37-7)

Guidance literature:

In diethyl ether;

upstream raw materials:

2,3-Dimethyl-2-butene

methyl 4-azidotetrafluorobenzoate

cyclohexane

diethylamine

Downstream raw materials:

4-(2,5-dimethyl-pyrrol-1-yl)-2,3,5,6-tetrafluoro-benzoic acid methyl ester

4-amino-2,3,5-trifluorobenzoic acid

Refernces

• 1、 -. "SULFONAMIDE DERIVATIVE AND PHARMACEUTICAL USE THEREOF". Paragraph 0403; 0404; 0405. . Retrieved 2016/09/26.
• 2、 Senaweera, Sameera M.,Singh, Anuradha,Weaver, Jimmie D.. "Photocatalytic hydrodefluorination: Facile access to partially fluorinated aromatics". supporting information. p. 3002 - 3005. Retrieved 2014/03/21.