4-(2-Oxo-benzooxazol-3-yl)-butyric acid

Base Information

• Chemical Name: 4-(2-Oxo-benzooxazol-3-yl)-butyric acid
• CAS No.: 13610-66-7
• Molecular Formula: C₁₁H₁₁NO₄
• Molecular Weight: 221.213
• Hs Code.: 29349990
• European Community (EC) Number: 856-462-6
• DSSTox Substance ID: DTXSID20357109
• Wikidata: Q82136852
• Mol file: 13610-66-7.mol

Synonyms:13610-66-7;4-(2-oxo-1,3-benzoxazol-3(2H)-yl)butanoic acid;4-(2-Oxo-benzooxazol-3-yl)-butyric acid;4-(2-oxo-1,3-benzoxazol-3-yl)butanoic acid;4-(2-Oxobenzo[d]oxazol-3(2H)-yl)butanoic acid;4-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid;4-(2-Oxobenzo[d]oxazol-3(2H)-yl)butanoicacid;BAS 00281012;Oprea1_037803;Oprea1_223877;DTXSID20357109;HMS1671M06;BBL004002;MFCD00694728;STK320999;AKOS000103648;gamma-(3-benzoxazolonyl) butyric acid;VS-01473;CS-0307866;EN300-09331;SR-01000310512;SR-01000310512-1;4-(2-oxo-benzooxazol-3-yl)-butyric acid, AldrichCPR;Z56974917

Chemical Property of 4-(2-Oxo-benzooxazol-3-yl)-butyric acid

Chemical Property:

• Vapor Pressure: 6.94E-08mmHg at 25°C
• Boiling Point: 422.3°C at 760 mmHg
• Flash Point: 209.2°C
• PSA: 72.44000
• LogP: 1.45930
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

98%Min ^*data from raw suppliers

4-(2-oxo-1,3-benzoxazol-3(2H)-yl)butanoicacid ^*data from reagent suppliers

Safty Information:

• Statements: 20/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)O2)CCCC(=O)O

Technology Process of 4-(2-Oxo-benzooxazol-3-yl)-butyric acid

There total 9 articles about 4-(2-Oxo-benzooxazol-3-yl)-butyric 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:

2-Benzoxazolinone (59-49-4) → 4-Benzoxazolonyl-(3)-buttersaeure (13610-66-7)

Guidance literature:

Multi-step reaction with 5 steps

1: NaOEt / ethanol / 0.17 h / Heating

2: Sn, aq. HBr / 3 h / Heating

3: SOCl₂ / benzene / 2 h / Heating

4: dioxane / 1.5 h

5: (i) AgNO₃, aq. NH₃, (ii) aq. HCl

With tin; thionyl chloride; hydrogen bromide; sodium ethanolate; In 1,4-dioxane; ethanol; benzene;

Reference yield:

4-butanolide (96-48-0) + 3H-benzooxazol-2-one; sodium salt (42142-71-2) → 4-Benzoxazolonyl-(3)-buttersaeure (13610-66-7)

Guidance literature:

In N,N-dimethyl-formamide; at 150 - 155 ℃; for 2h;

DOI:10.1007/BF00471517

Reference yield:

2-bromo-3-(2-oxo-benzooxazol-3-yl)-propionitrile (13610-67-8) → 4-Benzoxazolonyl-(3)-buttersaeure (13610-66-7)

Guidance literature:

Multi-step reaction with 4 steps

1: Sn, aq. HBr / 3 h / Heating

2: SOCl₂ / benzene / 2 h / Heating

3: dioxane / 1.5 h

4: (i) AgNO₃, aq. NH₃, (ii) aq. HCl

With tin; thionyl chloride; hydrogen bromide; In 1,4-dioxane; benzene;

upstream raw materials:

4-butanolide

3H-benzooxazol-2-one; sodium salt

4-(2-oxo-benzooxazol-3-yl)-butyric acid ethyl ester

2-Benzoxazolinone

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