5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate

Base Information

• Chemical Name: 5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate
• CAS No.: 268748-84-1
• Molecular Formula: C11H8 N2 O2
• Molecular Weight: 200.197
• Hs Code.: 2934999090
• European Community (EC) Number: 882-897-6
• DSSTox Substance ID: DTXSID20379841
• Mol file: 268748-84-1.mol

Synonyms:268748-84-1;5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate;4-isocyanato-5-methyl-3-phenyl-1,2-oxazole;5-methyl-3-phenyl-4-isoxazolylisocyanate;4-Isocyanato-5-methyl-3-phenylisoxazole;SCHEMBL238904;DTXSID20379841;PQTGYRAJPUYYOM-UHFFFAOYSA-N;MFCD02677698;AS-9646;5-methyl-3-phenylisoxazol-4-ylisocyanate;FT-0620629;EN300-321685;A818644;J-517782

Chemical Property of 5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate

Chemical Property:

• Vapor Pressure: 4.36E-05mmHg at 25°C
• Melting Point: 39 °C
• Boiling Point: 108-110°C 0,8mm
• Flash Point: 165.8°C
• PSA: 55.46000
• Density: 1.21g/cm³
• LogP: 2.61730
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.058577502
• Heavy Atom Count: 15
• Complexity: 257

Purity/Quality:

99%, ^*data from raw suppliers

4-Isocyanato-5-methyl-3-phenylisoxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)N=C=O

Technology Process of 5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate

There total 2 articles about 5-Methyl-3-Phenyl-4-Isoxazolyl Isocyanate 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:

5-methyl-3-phenyl-isoxazole-4-carbonyl azide (21169-63-1) → 4-isocyanato-5-methyl-3-phenyl-1,2-oxazole (268748-84-1)

Guidance literature:

In 1,2-dichloro-ethane; at 110 ℃; for 0.75h;

DOI:10.1016/S0968-0896(99)00319-3

Reference yield:

5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) → 4-isocyanato-5-methyl-3-phenyl-1,2-oxazole (268748-84-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NaN₃ / acetone; H₂O / 16 h

2: 230 mg / 1,2-dichloro-ethane / 0.75 h / 110 °C

With sodium azide; In water; 1,2-dichloro-ethane; acetone; 1: Substitution / 2: Rearrangement;

DOI:10.1016/S0968-0896(99)00319-3

Reference yield: 63.3%

1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine (306935-14-8) + 4-isocyanato-5-methyl-3-phenyl-1,2-oxazole (268748-84-1) → N-(5-Methyl-3-phenylisoxazol-4-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

Guidance literature:

With triethylamine; In dimethyl sulfoxide; at 20 ℃; for 1h;

upstream raw materials:

5-methyl-3-phenyl-isoxazole-4-carbonyl azide

5-methyl-3-phenylisoxazole-4-carbonyl chloride

Downstream raw materials:

C₅₁H₈₅N₅O₁₄

Post a RFQ

Cas No.:

Product Name:

Quantity:

Please select Metric Ton KG G Pound L ML

Email:

Company name:

Valid Period:

Detailed Requirements:

• Sample
• MOQ
• GMP
• FDA
• Price
  FOB CIF CFR EXW
• Urgent purchase

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

Remove

Submit

1

What can I do for you?
Get Best Price

Get Best Price for 268748-84-1 5-METHYL-3-PHENYL-4-ISOXAZOLYL ISOCYANATE

Send

Send

Metric Ton KG G Pound L ML

Send

Send