1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-

Base Information

• Chemical Name: 1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-
• CAS No.: 92972-81-1
• Molecular Formula: C14H9F3N4O3
• Molecular Weight: 338.2415
• DSSTox Substance ID: DTXSID60239213
• Wikidata: Q83121564
• Mol file: 92972-81-1.mol

Synonyms:BRN 4720568;1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-;92972-81-1;5-(5-(3-(Trifluoromethyl)phenyl)-2-furanyl)-1H-tetrazole-1-acetic acid;5-(5-((3-Trifluoromethyl)phenyl)-2-furyl)-1-tetrazoylacetic acid;C14H9F3N4O3;DTXSID60239213;NTUFPIIVVDBDAK-UHFFFAOYSA-N;LS-149079

Chemical Property of 1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-

Chemical Property:

• Vapor Pressure: 1.83E-12mmHg at 25°C
• Boiling Point: 539.4°Cat760mmHg
• PKA: 2.57±0.10(Predicted)
• Flash Point: 280°C
• PSA: 94.04000
• Density: 1.59g/cm³
• LogP: 2.70350
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 338.06267465
• Heavy Atom Count: 24
• Complexity: 465

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C3=NN=NN3CC(=O)O

Technology Process of 1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)-

There total 5 articles about 1H-Tetrazole-1-acetic acid, 5-(5-(3-(trifluoromethyl)phenyl)-2-furanyl)- 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: 92.0%

{5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetic acid ethyl ester (92973-09-6) → {5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetic acid (92972-81-1)

Guidance literature:

With hydrogenchloride; potassium hydroxide; In methanol; water; for 1h; Heating;

DOI:10.1135/cccc19841505

Reference yield:

5-(3-trifluoromethylphenyl)furan-2-carboxylic acid (54022-99-0) → {5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetic acid (92972-81-1)

Guidance literature:

Multi-step reaction with 5 steps

1: SOCl₂ / DMF / 0.67 h / Heating

2: 88 percent / triethylamine / CHCl₃ / 1.) -5 to 0 deg C, 30 min; 2.) r.t., 1 h

3: PCl₅ / benzene / 0.25 h / 75 °C

4: sodium azide / dimethylformamide / 0.5 h

5: 92 percent / 1.) 3M KOH, 2.) 15percent HCl / methanol; H₂O / 1 h / Heating

With hydrogenchloride; potassium hydroxide; thionyl chloride; sodium azide; phosphorus pentachloride; triethylamine; DMF; In methanol; chloroform; water; N,N-dimethyl-formamide; benzene;

DOI:10.1135/cccc19841505

Reference yield:

5-(3-(trifluoromethyl)phenyl)furan-2-carbonyl chloride (61941-90-0) → {5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetic acid (92972-81-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 88 percent / triethylamine / CHCl₃ / 1.) -5 to 0 deg C, 30 min; 2.) r.t., 1 h

2: PCl₅ / benzene / 0.25 h / 75 °C

3: sodium azide / dimethylformamide / 0.5 h

4: 92 percent / 1.) 3M KOH, 2.) 15percent HCl / methanol; H₂O / 1 h / Heating

With hydrogenchloride; potassium hydroxide; sodium azide; phosphorus pentachloride; triethylamine; In methanol; chloroform; water; N,N-dimethyl-formamide; benzene;

DOI:10.1135/cccc19841505

upstream raw materials:

{5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetic acid ethyl ester

5-(3-trifluoromethylphenyl)furan-2-carboxylic acid

5-(3-(trifluoromethyl)phenyl)furan-2-carbonyl chloride

{[1-Chloro-1-[5-(3-trifluoromethyl-phenyl)-furan-2-yl]-meth-(Z)-ylidene]-amino}-acetic acid ethyl ester

Downstream raw materials:

{5-[5-(3-Trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetyl chloride

(6R,7R)-3-Acetoxymethyl-8-oxo-7-(2-{5-[5-(3-trifluoromethyl-phenyl)-furan-2-yl]-tetrazol-1-yl}-acetylamino)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid