2-(Methylthio)benzo[d]oxazole

Base Information

• Chemical Name: 2-(Methylthio)benzo[d]oxazole
• CAS No.: 13673-62-6
• Molecular Formula: C8H7 N O S
• Molecular Weight: 165.216
• Hs Code.: 2934999090
• European Community (EC) Number: 660-403-8
• DSSTox Substance ID: DTXSID50400339
• Nikkaji Number: J24.450C
• Wikidata: Q72491367
• ChEMBL ID: CHEMBL4247662
• Mol file: 13673-62-6.mol

Synonyms:2-(Methylthio)benzo[d]oxazole;13673-62-6;2-Methylthiobenzoxazole;2-methylsulfanyl-1,3-benzoxazole;Benzoxazole, 2-(methylthio)-;2-(Methylthio)benzoxazole;2-methylsulfanyl-benzooxazole;2-(METHYLSULFANYL)-1,3-BENZOXAZOLE;2-METHYLTHIO BENZOXAZOLE;2-methylthio-1-H-benzoxazole;2-methylmercaptobenzoxazole;2-methylmercapto-benzoxazole;SCHEMBL303847;SCHEMBL9545455;CHEMBL4247662;2-(methylthio)-1,3-benzoxazole;DTXSID50400339;CBXAWZGFEDZKFR-UHFFFAOYSA-N;MFCD00160027;AKOS006242244;CS-W021447;DS-2598;FS-3713;FT-0602035;FT-0652759;M2454;A807120

Chemical Property of 2-(Methylthio)benzo[d]oxazole

Chemical Property:

• Vapor Pressure: 0.00977mmHg at 25°C
• Melting Point: 126 °C
• Refractive Index: 1.6120 to 1.6170
• Boiling Point: 273.1ºC at 760 mmHg
• PKA: 1.36±0.10(Predicted)
• Flash Point: 119ºC
• PSA: 51.33000
• Density: 1.27g/cm3
• LogP: 2.54970
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

2-(Methylthio)benzo[d]oxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC2=CC=CC=C2O1

Technology Process of 2-(Methylthio)benzo[d]oxazole

There total 19 articles about 2-(Methylthio)benzo[d]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: 98.0%

2-sulfanyl-1,3-benzoxazole (2382-96-9,118090-08-7) + methyl iodide (74-88-4) → 2-methylsulfanyl-benzoxazole (13673-62-6)

Guidance literature:

With potassium carbonate; In ethyl acetate; at 20 - 40 ℃; for 24h;

Reference yield: 96.0%

benzo[d]oxazole-2-(3H)-thione (2382-96-9) + N,N’-diisopropyl-O-methylisourea (54648-79-2) → 2-methylsulfanyl-benzoxazole (13673-62-6)

Guidance literature:

In 1,4-dioxane; at 20 ℃; for 0.0833333h;

DOI:10.1080/10426507.2011.636229

Reference yield: 91.5%

1,2-benzisoxazole (271-95-4) + methyl iodide (74-88-4) → 2-methylsulfanyl-benzoxazole (13673-62-6)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 80h;

upstream raw materials:

diazomethane

benzo[d]oxazole-2-(3H)-thione

dimethyl sulfate

3-dimethylamino-2,2-dimethyl-2H-azirine

Downstream raw materials:

2-(phenethyloxy)benzoxazole

24-(methylthio)-5β-cholan-3α-ol

2-hydroxybenzoxazole

1,2-Bis<(methylthio)methyl>benzene

Refernces

• 1、 Kurutos, Atanas,Nikodinovic-Runic, Jasmina,Veselinovic, Aleksandar,Veselinovi?, Jovana B.,Kamounah, Fadhil S.,Ilic-Tomic, Tatjana. "RNA-targeting low-molecular-weight fluorophores for nucleoli staining: synthesis,in silicomodelling and cellular imaging". . p. 12818 - 12829. Retrieved 2021.
• 2、 Backus, Keriann M.,Boatner, Lisa M.,Cao, Jian,Farhi, Jonathan,Houk, Kendall N.,Li, Linwei,Raj, Monika,Spangle, Jennifer,Tang, Kuei-Chien. "Tunable Amine-Reactive Electrophiles for Selective Profiling of Lysine". supporting information. . Retrieved 2021/12/22.
• 3、 -. "5HT1F RECEPTOR AGONISTS AND MITOCHONDRIAL BIOGENESIS". Page/Page column 16. . Retrieved 2018/05/24.