3-Isothiocyanato-5-methyl-1,2-oxazole

Base Information

• Chemical Name: 3-Isothiocyanato-5-methyl-1,2-oxazole
• CAS No.: 321309-33-5
• Molecular Formula: C5H4 N2 O S
• Molecular Weight: 140.166
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10379971
• Mol file: 321309-33-5.mol

Synonyms:321309-33-5;3-isothiocyanato-5-methyl-1,2-oxazole;5-METHYL-3-ISOXAZOLYL ISOTHIOCYANATE;5-methyl-3-isoxazolylisothiocyanate;Isoxazole,3-isothiocyanato-5-methyl-;SCHEMBL15189654;DTXSID10379971;3-isothiocyanato-5-methylisoxazole;MFCD02681896;AKOS003725993;FT-0651148

Chemical Property of 3-Isothiocyanato-5-methyl-1,2-oxazole

Chemical Property:

• Vapor Pressure: 0.00508mmHg at 25°C
• Boiling Point: 284.5°Cat760mmHg
• Flash Point: 125.9°C
• PSA: 70.48000
• Density: 1.29g/cm³
• LogP: 1.71730
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 140.00443393
• Heavy Atom Count: 9
• Complexity: 144

Purity/Quality:

98%min ^*data from raw suppliers

5-METHYL-3-ISOXAZOLYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)N=C=S

Technology Process of 3-Isothiocyanato-5-methyl-1,2-oxazole

There total 2 articles about 3-Isothiocyanato-5-methyl-1,2-oxazole 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: 55.1%

5-methylisoxazol-3-ylamine (1072-67-9) + thiophosgene (463-71-8) → 5-methylisoxazolyl-3-isothiocyanate (321309-33-5)

Guidance literature:

With sodium carbonate; In dichloromethane; water; at 20 ℃; for 3h;

DOI:10.1039/c3md00287j

Reference yield:

C10H8N4O2S2 (1105025-90-8) → 5-methylisoxazolyl-3-isothiocyanate (321309-33-5)

Guidance literature:

In chloroform-d1;

DOI:10.1007/s10593-007-0230-7

Reference yield: 82.0%

5-methylisoxazolyl-3-isothiocyanate (321309-33-5) + diphenylmethylpiperazine (841-77-0) → 1-{5-[4-(benzhydryl)piperazin-1-yl][1,2,4]thiadiazol-3-yl}-propan-2-one

Guidance literature:

In acetonitrile; at 20 ℃; Heating;

DOI:10.1007/s11172-019-2700-3

upstream raw materials:

5-methylisoxazol-3-ylamine

thiophosgene

C₁₀H₈N₄O₂S₂

Downstream raw materials:

C₁₂H₁₂ClN₃OS

1-[5-(2-methyl-3-chlorophenylamino)-1,2,4-thiadiazol-3-yl]propan-2-ol

1-[(5-phenylamino)-1,2,4-thiadiazol-3-yl]propan-2-ol

1-(5-anilino-[1,2,4]thiadiazol-3-yl)-propan-2-one