3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid

Base Information

• Chemical Name: 3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid
• CAS No.: 154780-52-6
• Molecular Formula: C₉H₇NO₄
• Molecular Weight: 193.159
• Hs Code.: 2934999090
• European Community (EC) Number: 801-155-4
• DSSTox Substance ID: DTXSID00433753
• Wikidata: Q82247969
• Mol file: 154780-52-6.mol

Synonyms:154780-52-6;3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid;3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid;3-methyl-2-oxo-1,3-benzoxazole-5-carboxylic acid;3-Methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid;SCHEMBL474010;DTXSID00433753;LCLAZLIVBFONSJ-UHFFFAOYSA-N;MFCD09759336;STK522485;AKOS000302221;CCG-185321;AS-47793;BB 0254464;F16159;3-Methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylicacid;3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid(SALTDATA: FREE)

Chemical Property of 3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid

Chemical Property:

• PSA: 72.44000
• LogP: 0.82970
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.03750770
• Heavy Atom Count: 14
• Complexity: 278

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=CC(=C2)C(=O)O)OC1=O

Technology Process of 3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid

There total 2 articles about 3-Methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid 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: 93.0%

carbon monoxide (201230-82-2) + 5-Iodo-3-methyl-3H-benzooxazol-2-one (1246685-37-9) → 3-methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid (154780-52-6)

Guidance literature:

carbon monoxide; 5-Iodo-3-methyl-3H-benzooxazol-2-one; 1,3-bis-(diphenylphosphino)propane; palladium diacetate; In water; dimethyl sulfoxide; at 70 ℃;

With hydrogenchloride; In water; dimethyl sulfoxide; pH=1; Cooling with ice;

Reference yield: 60.0%

2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid (65422-72-2) + methyl iodide (74-88-4) → 3-methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid (154780-52-6)

Guidance literature:

With potassium hydroxide; In ethanol; for 4h; Ambient temperature;

Reference yield: 99.0%

3-methyl-2-oxo-2,3-dihydro-benzooxazole-5-carboxylic acid (154780-52-6) → 3-methyl-2-oxo-2,3-dihydro-benzooxazole-5-carbonyl chloride (154780-55-9)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 2h; Product distribution / selectivity;

upstream raw materials:

2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxylic acid

methyl iodide

carbon monoxide

5-Iodo-3-methyl-3H-benzooxazol-2-one

Downstream raw materials:

3-methyl-2-oxo-2,3-dihydro-benzooxazole-5-carbonyl chloride

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