4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride

Base Information

• Chemical Name: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride
• CAS No.: 222541-76-6
• Molecular Formula: C10H7 Cl N2 O2
• Molecular Weight: 222.63
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60428185
• Wikidata: Q82240984
• Mol file: 222541-76-6.mol

Synonyms:4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride;222541-76-6;MFCD07368530;Benzoyl chloride,4-(5-methyl-1,2,4-oxadiazol-3-yl)-;SCHEMBL1021042;DTXSID60428185;SMBDBBBBXFXBSK-UHFFFAOYSA-N;XIA54176;AC5640;AS-0157;SY251345;J-513596;4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzoyl chloride;4-(5-Methyl-[1,2,4]oxadiazol-3-yl)-benzoyl chloride

Chemical Property of 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride

Chemical Property:

• Vapor Pressure: 2.08E-05mmHg at 25°C
• Melting Point: 112 °C
• Refractive Index: 1.566
• Boiling Point: 361.4°Cat760mmHg
• PKA: -1.13±0.25(Predicted)
• Flash Point: 172.4°C
• PSA: 55.99000
• Density: 1.335g/cm³
• LogP: 2.42400
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.0196052
• Heavy Atom Count: 15
• Complexity: 242

Purity/Quality:

98%min ^*data from raw suppliers

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride

There total 1 articles about 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoyl chloride 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-(4-carboxyphenyl)-1,2,4-oxadiazole (95124-68-8) → 4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzoyl chloride (222541-76-6)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; toluene;

Reference yield: 45.0%

4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzoyl chloride (222541-76-6) + 3-amino-1-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]-thiazol-6-yl)(propyl)amino)ethyl)cyclobutanol → N-(cis-3-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)-(propyl)amino)ethyl)-3-hydroxycyclobutyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1002/cmdc.201402398

Reference yield:

4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzoyl chloride (222541-76-6) + [bis(difluoromethyl)zinc(dmpu)2] → 3-(4-(difluoromethyl)phenyl)-5-methyl-1,2,4-oxadiazole

Guidance literature:

With bis(dibenzylideneacetone)-palladium⁽⁰⁾; ruphos; In 1,4-dioxane; at 23 ℃; for 1h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201811139

upstream raw materials:

5-methyl-3-(4-carboxyphenyl)-1,2,4-oxadiazole

Refernces

• 1、 -. "Benzamidine derivatives as factor XA inhibitors". . . Retrieved 2008/06/13.