4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid

Base Information

• Chemical Name: 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid
• CAS No.: 78875-63-5
• Molecular Formula: C9H6 N2 O2 S
• Molecular Weight: 206.225
• Hs Code.: 2934999090
• European Community (EC) Number: 673-958-6
• DSSTox Substance ID: DTXSID80371886
• Wikidata: Q82159400
• Mol file: 78875-63-5.mol

Synonyms:4-phenyl-1,2,3-thiadiazole-5-carboxylic acid;78875-63-5;4-phenylthiadiazole-5-carboxylic acid;MFCD00052216;4-phenyl-5-thiadiazolecarboxylic acid;4-phenyl-1,2,3-thiadiazol-5-carboxylic acid;4-PHENYL-1,2,3-THIADIAZOLE-5-CARBOXYLICACID;SDCCGMLS-0066030.P001;SCHEMBL2079586;DTXSID80371886;DQZLGXDVESJWKA-UHFFFAOYSA-N;BBL011875;STK727364;AKOS002392030;10P-535S;BB 0218527;CS-0269776;FT-0619382;4-phenyl[1,2,3]thiadiazole-5-carboxylic acid;EN300-302417;4-Phenyl-[1,2,3]thiadiazole-5-carboxylic acid;A839518;J-515929;F1907-1470;4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid, AldrichCPR

Chemical Property of 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.88E-06mmHg at 25°C
• Melting Point: 150℃
• Boiling Point: 380°C at 760 mmHg
• Flash Point: 183.6°C
• PSA: 91.32000
• Density: 1.44g/cm³
• LogP: 1.90330
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 206.01499861
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

97% ^*data from raw suppliers

4-Phenyl-1,2,3-thiadiazole-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(SN=N2)C(=O)O

Technology Process of 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid

There total 2 articles about 4-Phenyl-1,2,3-thiadiazole-5-carboxylic acid 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: 75.0%

ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate (58756-26-6) → 4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid (78875-63-5)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 2h; Heating;

DOI:10.1002/jps.2600700512

Reference yield:

4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid ethyl ester → 4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid (78875-63-5)

Guidance literature:

With hydrogenchloride; acetic acid; at 150 ℃; for 4h;

DOI:10.1016/j.bmcl.2007.10.024

Reference yield: 68.0%

p-tolyllithium (2417-95-0) + 4-phenyl-[1,2,3]thiadiazole-5-carboxylic acid (78875-63-5) → (4-Phenyl-[1,2,3]thiadiazol-5-yl)-p-tolyl-methanone (78875-53-3)

Guidance literature:

In hexane; Ambient temperature;

DOI:10.1002/jps.2600700512

upstream raw materials:

ethyl 4-phenyl-1,2,3-thiadiazole-5-carboxylate

Downstream raw materials:

p-chlorophenyl 4-phenyl-1,2,3-thiadiazol-5-yl ketone

phenyl 4-phenyl-1,2,3-thiadiazol-5-yl ketone

(4-Phenyl-[1,2,3]thiadiazol-5-yl)-p-tolyl-methanone

Phenyl-(4-phenyl-[1,2,3]thiadiazol-5-yl)-methanol

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