5-Ethylsulfonyl-1-phenyltetrazole

Base Information

• Chemical Name: 5-Ethylsulfonyl-1-phenyltetrazole
• CAS No.: 3206-46-0
• Molecular Formula: C9H10N4O2S
• Molecular Weight: 238.27
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30353798
• Nikkaji Number: J1.101.615D
• Wikidata: Q82131591
• Mol file: 3206-46-0.mol

Synonyms:5-ethylsulfonyl-1-phenyltetrazole;3206-46-0;1H-Tetrazole, 5-(ethylsulfonyl)-1-phenyl-;5-(ethylsulfonyl)-1-phenyl-1H-tetrazole;5-Ethylsulfonyl-1-phenyl-1H-tetrazole;HMS1689A08;5-(ethylsulfonyl)-1-phenyl-1H-tetraazole;CBMicro_001482;Cambridge id 5929059;SCHEMBL2978401;DTXSID30353798;VZFCSFHTLJFUKD-UHFFFAOYSA-N;SMSF0009884;CCG-23103;STK292412;AKOS000284362;CB02893;BIM-0001368.P001;AG-690/34442053;5-(Ethylsulfonyl)-1-phenyl-1H-tetrazole, AldrichCPR

Chemical Property of 5-Ethylsulfonyl-1-phenyltetrazole

Chemical Property:

• Melting Point: 73-74 °C
• Boiling Point: 435.3±28.0 °C(Predicted)
• PKA: -0.83±0.10(Predicted)
• PSA: 86.12000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 1.53670
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 238.05244675
• Heavy Atom Count: 16
• Complexity: 321

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCS(=O)(=O)C1=NN=NN1C2=CC=CC=C2

Technology Process of 5-Ethylsulfonyl-1-phenyltetrazole

There total 6 articles about 5-Ethylsulfonyl-1-phenyltetrazole 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: 96.0%

5-ethylsulfanyl-1-phenyl-1H-tetrazole (3206-45-9) → 5-(ethylsulfonyl)-1-phenyl-1H-tetrazole (3206-46-0)

Guidance literature:

With ammonium heptamolybdate; In ethanol;

DOI:10.1002/chem.200600180

Reference yield: 87.0%

ethyl bromide (74-96-4) + 1-Phenyl-1H-tetrazole-5-thiol (86-93-1) → 5-(ethylsulfonyl)-1-phenyl-1H-tetrazole (3206-46-0)

Guidance literature:

With potassium hydroxide; In ethanol; Reflux;

Reference yield: 83.0%

ethyl iodide (75-03-6) + 1-Phenyl-1H-tetrazole-5-thiol (86-93-1) → 5-(ethylsulfonyl)-1-phenyl-1H-tetrazole (3206-46-0)

Guidance literature:

1-Phenyl-1H-tetrazole-5-thiol; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; Inert atmosphere;

ethyl iodide; In tetrahydrofuran; mineral oil; Inert atmosphere;

With hexaammonium heptamolybdate tetrahydrate; dihydrogen peroxide; In tetrahydrofuran; ethanol; mineral oil; at 0 - 20 ℃; for 48h; Darkness; Inert atmosphere;

DOI:10.1021/acs.orglett.0c03303

upstream raw materials:

5-ethylsulfanyl-1-phenyl-1H-tetrazole

1-Phenyl-1H-tetrazole-5-thiol

ethyl iodide

ethyl bromide

Downstream raw materials:

1-methoxy-4-[2-(1-prop-2-ynylheptyloxy)-pent-3-enyl]benzene

1-cyclohexylprop-1-ene

(2S,6S)-1-benzyl-2-methyl-6-((E)-prop-1-enyl)piperidine

(E)-1,3-dichloro-2-(prop-1-en-1-yl)benzene

Refernces

• 1、 Chen, Zhongxin,Liu, Cuibo,Liu, Jia,Li, Jing,Xi, Shibo,Chi, Xiao,Xu, Haisen,Park, In-Hyeok,Peng, Xinwen,Li, Xing,Yu, Wei,Liu, Xiaowang,Zhong, Linxin,Leng, Kai,Huang, Wei,Koh, Ming Joo,Loh, Kian Ping. "Cobalt Single-Atom-Intercalated Molybdenum Disulfide for Sulfide Oxidation with Exceptional Chemoselectivity". . . Retrieved 2019/12/03.
• 2、 -. "METHOD FOR PRODUCING ALKENE STEREOSELECTIVELY". Paragraph 0050; 0051. . Retrieved 2017/08/03.