3-Chloro-4-phenyl-1,2,5-thiadiazole

Base Information

• Chemical Name: 3-Chloro-4-phenyl-1,2,5-thiadiazole
• CAS No.: 5728-14-3
• Molecular Formula: C8H5 Cl N2 S
• Molecular Weight: 196.66
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80377267
• Nikkaji Number: J918.837A
• Wikidata: Q82166426
• Mol file: 5728-14-3.mol

Synonyms:3-chloro-4-phenyl-1,2,5-thiadiazole;5728-14-3;SCHEMBL544426;DTXSID80377267;AKHLEAKSFDZHLQ-UHFFFAOYSA-N;MFCD01935960;AKOS005070611;5K-360S;4-Phenyl-3-chloro-1,2,5-thiadiazole;BP-10906;CS-0223601;FT-0680451;EN300-115968;3-chloro-4-phenyl-1,2,5-thiadiazole, AldrichCPR;A869725;J-512252

Chemical Property of 3-Chloro-4-phenyl-1,2,5-thiadiazole

Chemical Property:

• Vapor Pressure: 7.13E-09mmHg at 25°C
• Melting Point: 139-144°C
• Boiling Point: 466.4°Cat760mmHg
• Flash Point: 235.8°C
• PSA: 54.02000
• Density: 1.2g/cm³
• LogP: 2.85850
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.9861970
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-4-phenyl-1,2,5-thiadiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NSN=C2Cl

Technology Process of 3-Chloro-4-phenyl-1,2,5-thiadiazole

There total 11 articles about 3-Chloro-4-phenyl-1,2,5-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: 98.0%

(E/Z)-2,2-Dichloro-1-phenylethanone oxime → 4-Phenyl-3-chloro-1,2,5-thiadiazole (5728-14-3)

Guidance literature:

With tetrasulphur tetranitride; In 1,4-dioxane; for 4h; Heating;

DOI:10.1039/a704408i

Reference yield: 95.0%

3-bromo-4-chloro-1,2,5-thiadiazole (537706-13-1) + phenylboronic acid (98-80-6) → 4-Phenyl-3-chloro-1,2,5-thiadiazole (5728-14-3)

Guidance literature:

With potassium fluoride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In water; toluene; for 26h; Heating;

DOI:10.3987/COM-02-9550

Reference yield: 87.0%

3-chloro-4-iodo-1,2,5-thiadiazole (537706-14-2) + phenylboronic acid (98-80-6) → 4-Phenyl-3-chloro-1,2,5-thiadiazole (5728-14-3)

Guidance literature:

With potassium fluoride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In water; toluene; Heating;

DOI:10.3987/COM-02-9550

upstream raw materials:

2-(hydroxyimino)-2-phenylacetonitrile

tributylphenylstannane

3,4-dichloro-1,2,5-thiadiazole

phenylboronic acid

Downstream raw materials:

3-amino-4-phenyl-1,2,5-thiadiazole

1-hydroxy-4-(4-phenyl-1,2,5-thiadiazol-3-yloxy)-2,2,6,6-tetramethylpiperidine hydrochloride

4-amino-N-(4-phenyl-[1,2,5]thiadiazol-3-yl)-benzenesulfonamide