2-(2-Oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate

Base Information

• Chemical Name: 2-(2-Oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate
• CAS No.: 22258-68-0
• Molecular Formula: C₁₆H₁₃NO₃S
• Molecular Weight: 299.35
• NSC Number: 120041
• DSSTox Substance ID: DTXSID80944918
• Wikidata: Q82922151
• Mol file: 22258-68-0.mol

Synonyms:22258-68-0;2-(2-oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate;NSC120041;DTXSID80944918;NSC-120041

Chemical Property of 2-(2-Oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate

Chemical Property:

• Vapor Pressure: 1.96E-09mmHg at 25°C
• Boiling Point: 481.6°C at 760 mmHg
• Flash Point: 245.1°C
• Density: 1.327g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 299.06161445
• Heavy Atom Count: 21
• Complexity: 395

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCCN2C3=CC=CC=C3SC2=O

Technology Process of 2-(2-Oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate

There total 1 articles about 2-(2-Oxo-1,3-benzothiazol-3(2h)-yl)ethyl benzoate 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:

3-(β-hydroxyethyl)benzothiazolin-2-one (21344-50-3) + benzoyl chloride (98-88-4) → 3-(2-benzoyloxy-ethyl)-3H-benzothiazol-2-one (22258-68-0)

Guidance literature:

With pyridine;

Reference yield:

3-(2-benzoyloxy-ethyl)-3H-benzothiazol-2-one (22258-68-0) → 2,3-dihydro-benzo[d]thiazolo[2,3-b]thiazolylium; toluene-4-sulfonate (22344-46-3)

Guidance literature:

Multi-step reaction with 3 steps

1: P₂S₅

2: aq. NaOH / ethanol; acetone

With sodium hydroxide; tetraphosphorus decasulfide; In ethanol; acetone;

Reference yield:

3-(2-benzoyloxy-ethyl)-3H-benzothiazol-2-one (22258-68-0) → 3-(2-benzoyloxy-ethyl)-3H-benzothiazole-2-thione (22258-69-1)

Guidance literature:

With tetraphosphorus decasulfide;

upstream raw materials:

3-(β-hydroxyethyl)benzothiazolin-2-one

benzoyl chloride

Downstream raw materials:

3-(2-benzoyloxy-ethyl)-3H-benzothiazole-2-thione

3-(2-hydroxy-ethyl)-3H-benzothiazole-2-thione

2,3-dihydro-benzo[d]thiazolo[2,3-b]thiazolylium; toluene-4-sulfonate