2-Mercaptobenzoxazole

Base Information

• Chemical Name: 2-Mercaptobenzoxazole
• CAS No.: 2382-96-9
• Deprecated CAS: 14955-23-8
• Molecular Formula: C7H5NOS
• Molecular Weight: 151.189
• Hs Code.: 29349990
• European Community (EC) Number: 219-191-9
• NSC Number: 209084,2128
• UNII: 7PFU48RAFX
• DSSTox Substance ID: DTXSID8062363
• Nikkaji Number: J40.168D
• Wikidata: Q17310064
• ChEMBL ID: CHEMBL113414
• Mol file: 2382-96-9.mol

Synonyms:2-mercaptobenzoxazole

Chemical Property of 2-Mercaptobenzoxazole

Chemical Property:

• Appearance/Colour: beige crystalline powder
• Vapor Pressure: 0.0258mmHg at 25°C
• Melting Point: 192-195 °C(lit.)
• Refractive Index: 1.714
• Boiling Point: 247.3 °C at 760 mmHg
• PKA: 11.03±0.20(Predicted)
• Flash Point: 103.4 °C
• PSA: 64.83000
• Density: 1.41 g/cm³
• LogP: 2.11650
• Storage Temp.: Store below +30°C.
• Water Solubility.: SLIGHTLY SOLUBLE
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.00918496
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

2-Mercaptobenzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-25-24-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: C1=CC=C2C(=C1)NC(=S)O2
• Uses: 2-Mercaptobenzoxazole is used in the surface treatment of materials. It is utilized for protection of metals from corrosion.

Technology Process of 2-Mercaptobenzoxazole

There total 61 articles about 2-Mercaptobenzoxazole 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: 96.0%

2-thioxo-benzooxazole-3-carboximidic acid phenyl ester (70989-49-0) → benzo[d]oxazole-2-(3H)-thione (2382-96-9) + phenyl cyanate (1122-85-6)

Guidance literature:

In xylene; for 4h; Yields of byproduct given; Heating;

Reference yield: 95.0%

2-thioxo-benzooxazole-3-carboximidic acid p-tolyl ester (70989-48-9) → benzo[d]oxazole-2-(3H)-thione (2382-96-9) + p-cresol (106-44-5)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In ethanol; for 0.5h; Heating;

Reference yield: 92.6%

benzoxazole (273-53-0,29791-96-6) → 2-sulfanyl-1,3-benzoxazole (2382-96-9,118090-08-7)

Guidance literature:

With 1.3-propanedithiol; potassium hydroxide; In dimethyl sulfoxide; at 130 ℃; for 12h; Inert atmosphere; Sealed tube;

upstream raw materials:

2-hydroxyphenylthiourea

2-chloro-1,3-benzoxazole

ethanol

potassium ethyl xanthogenate

Downstream raw materials:

3--benzoxazolin-2-thion

NCI₂₈₈₀₄₉

benzoxazol-2-yl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranoside

2-(piperidin-1-yl)-1,3-benzoxazole

Refernces

• 1、 Nesaragi, Aravind R.,Kamble, Ravindra R.,Dixit, Shruti,Kodasi, Barnabas,Hoolageri, Swati R.,Bayannavar, Praveen K.,Dasappa, Jagadeesh Prasad,Vootla, Shyamkumar,Joshi, Shrinivas D.,Kumbar, Vijay M.. "Green synthesis of therapeutically active 1,3,4-oxadiazoles as antioxidants, selective COX-2 inhibitors and their in silico studies". supporting information. . Retrieved 2021/06/09.
• 2、 Nesaragi, Aravind R.,Kamble, Ravindra R.,Bayannavar, Praveen K.,Metre, Tukaram V.,Kariduraganavar, Mahadevappa Y.,Margankop, Sheetal B.,Joshi, Shrinivas D.,Kumbar, Vijay M.. "Microwave facilitated one-pot three component synthesis of coumarin-benzoxazole clubbed 1,2,3-triazoles: Antimicrobial evaluation, molecular docking and in silico ADME studies". . p. 3460 - 3472. Retrieved 2021/10/02.