[5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate

Base Information

• Chemical Name: [5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate
• CAS No.: 81595-00-8
• Molecular Formula: C₁₀H₁₀N₄O₂
• Molecular Weight: 218.215
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID201002073
• Wikidata: Q82996120
• Mol file: 81595-00-8.mol

Synonyms:DTXSID201002073;[5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate

Chemical Property of [5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate

Chemical Property:

• Vapor Pressure: 3.66E-09mmHg at 25°C
• Boiling Point: 457.5°C at 760 mmHg
• Flash Point: 230.5°C
• PSA: 80.90000
• Density: 1.4g/cm³
• LogP: 0.73310
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.07255054
• Heavy Atom Count: 16
• Complexity: 248

Purity/Quality:

98%min ^*data from raw suppliers

[5-(4-Methylphenyl)-2H-tetrazol-2-yl]aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)[O-]

Technology Process of [5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate

There total 3 articles about [5-(4-Methylphenyl)-2H-tetrazol-2-yl]acetate 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:

5-(p-tolyl)-1H-tetrazole (24994-04-5) → 5-(4-methylphenyl)-2H-tetrazolylacetic acid (81595-00-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethanolate / ethanol

2: sodium hydroxide / tetrahydrofuran; water

With sodium ethanolate; sodium hydroxide; In tetrahydrofuran; ethanol; water;

DOI:10.1016/j.bmcl.2019.01.027

Reference yield:

ethyl 2-(5-(p-tolyl)-2H-tetrazol-2-yl)acetate (84113-76-8) → 5-(4-methylphenyl)-2H-tetrazolylacetic acid (81595-00-8)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water;

DOI:10.1016/j.bmcl.2019.01.027

Reference yield:

para-methylbenzonitrile (104-85-8) → 5-(4-methylphenyl)-2H-tetrazolylacetic acid (81595-00-8)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium azide; triethylamine hydrochloride / toluene / 120 °C

2: sodium ethanolate / ethanol

3: sodium hydroxide / tetrahydrofuran; water

With sodium azide; sodium ethanolate; triethylamine hydrochloride; sodium hydroxide; In tetrahydrofuran; ethanol; water; toluene;

DOI:10.1016/j.bmcl.2019.01.027

upstream raw materials:

5-(p-tolyl)-1H-tetrazole

ethyl 2-(5-(p-tolyl)-2H-tetrazol-2-yl)acetate

para-methylbenzonitrile

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