4-(4-Methylphenyl)-1,2,3-thiadiazole

Base Information

• Chemical Name: 4-(4-Methylphenyl)-1,2,3-thiadiazole
• CAS No.: 40753-14-8
• Molecular Formula: C9H8 N2 S
• Molecular Weight: 176.242
• Hs Code.: 2934999090
• European Community (EC) Number: 673-086-6
• DSSTox Substance ID: DTXSID60372295
• Nikkaji Number: J2.544.856A
• Wikidata: Q82159926
• ChEMBL ID: CHEMBL1332184
• Mol file: 40753-14-8.mol

Synonyms:4-(4-methylphenyl)-1,2,3-thiadiazole;40753-14-8;4-(p-Tolyl)-1,2,3-thiadiazole;4-(4-methylphenyl)thiadiazole;Maybridge1_007521;MLS000859866;SCHEMBL6153838;4-p-Tolyl-1,2,3-thiadiazole;CHEMBL1332184;HMS562N19;DTXSID60372295;BDBM600908;HMS2790H22;MFCD00052101;US11634391, Compound 145;(4-methylphenyl)-1,2,3-thiadiazole;AKOS006229022;AS-9316;SMR000460845;CS-0332393;FT-0616651;A825268;4-(4-methylphenyl)-1,2,3-thiadiazole, AldrichCPR

Chemical Property of 4-(4-Methylphenyl)-1,2,3-thiadiazole

Chemical Property:

• Vapor Pressure: 0.00206mmHg at 25°C
• Melting Point: 73oC
• Boiling Point: 299.9oC at 760 mmHg
• Flash Point: 133.3oC
• PSA: 54.02000
• Density: 1.199g/cm3
• LogP: 2.51350
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.04081944
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

99%, ^*data from raw suppliers

4-(4-Methylphenyl)-1,2,3-thiadiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=CSN=N2

Technology Process of 4-(4-Methylphenyl)-1,2,3-thiadiazole

There total 12 articles about 4-(4-Methylphenyl)-1,2,3-thiadiazole 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%

4-methyl-N'-(1-(p-tolyl)ethylidene)benzenesulfonohydrazide (60672-33-5) → 4-(4-methylphenyl)-1,2,3-thiadiazole (40753-14-8)

Guidance literature:

With dipotassium peroxodisulfate; tetra-(n-butyl)ammonium iodide; sulfur; In N,N-dimethyl acetamide; at 100 ℃; for 2h; Sealed tube;

DOI:10.1021/acs.joc.5b02280

Reference yield: 90.0%

N′-(2-bromo-1-(p-tolyl)ethylidene)benzohydrazide (1373121-46-0) → 4-(4-methylphenyl)-1,2,3-thiadiazole (40753-14-8)

Guidance literature:

With potassium tert-butylate; oxygen; potassium thioacyanate; epi-Cercosporin; In acetonitrile; at 20 ℃; for 16h; Schlenk technique; Irradiation; Green chemistry;

DOI:10.1021/acs.joc.9b00545

Reference yield: 87.0%

C18H27N4O2S(1+)*CF3O3S(1-) (1402671-88-8) → 4-(4-methylphenyl)-1,2,3-thiadiazole (40753-14-8)

Guidance literature:

With thionyl chloride; at 20 - 60 ℃; for 4h;

DOI:10.1021/jo301607a

upstream raw materials:

N-ethoxycarbonyl-(4-methylacetophenone)hydrazone

1-p-tolyl-ethanone-E-semicarbazone

para-methylacetophenone

2-[(Z)-2-[2-[(Z)-2-(aminocarbonyl)hydrazono]-2-(4-methylphenyl)ethyl]disulfanyl-1-(4-methylphenyl)ethylidene]-1-hydrazinecarboxamide

Downstream raw materials:

(E)-thiokohlensaeure-O-ethyl-S-<2-(p-tolyl)ethenyl>-diester

[4-p-Tolyl-[1,3]dithiol-(2Z)-ylidene]-carbamic acid ethyl ester

N-[4-p-Tolyl-[1,3]dithiol-(2Z)-ylidene]-benzamide

N-[4-p-Tolyl-[1,3]dithiol-(2Z)-ylidene]-acetamide

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