2-(1,2-Benzisoxazol-3-yl)acetic acid

Base Information

• Chemical Name: 2-(1,2-Benzisoxazol-3-yl)acetic acid
• CAS No.: 4865-84-3
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.159
• Hs Code.: 29349990
• European Community (EC) Number: 610-430-6
• NSC Number: 179803
• DSSTox Substance ID: DTXSID80306794
• Nikkaji Number: J650.587B
• Wikidata: Q27463958
• ChEMBL ID: CHEMBL3792472
• Mol file: 4865-84-3.mol

Synonyms:4865-84-3;2-(1,2-Benzisoxazol-3-yl)acetic acid;1,2-Benzisoxazole-3-acetic Acid;1,2-benzisoxazol-3-ylacetic acid;2-(1,2-benzoxazol-3-yl)acetic acid;2-(benzo[d]isoxazol-3-yl)acetic acid;benzo[d]isoxazol-3-yl-acetic acid;2-(1,2-Benzoxazol-3-Yl)ethanoic Acid;CHEMBL3792472;NVU;NSC179803;Maybridge1_005391;Oprea1_695883;SCHEMBL75124;HMS556N01;DTXSID80306794;1,2-benzisoxazol-3yl-acetic acid;AMY13601;BDBM50162495;CCG-44972;MFCD02180388;2-benzo[d]isoxazol-3-yl-acetic acid;AKOS001105745;CS-W017376;NSC 179803;NSC-179803;SB37328;SDCCGMLS-0066152.P001;2-(benzo[d]isoxazol-3-yl)-acetic acid;AC-22758;AC-27285;(1,2-Benzisoxazol-3-yl)acetic acid 97%;A7347;B2912;FT-0608352;EN300-14336;AE-508/09521058;10W-0718;J-506217;SR-01000634770-1;Q27463958;Z99600464;F2190-0005

Chemical Property of 2-(1,2-Benzisoxazol-3-yl)acetic acid

Chemical Property:

• Vapor Pressure: 2.3E-06mmHg at 25°C
• Melting Point: 123 °C
• Boiling Point: 377.3 °C at 760 mmHg
• PKA: 3.60±0.30(Predicted)
• Flash Point: 182 °C
• PSA: 63.33000
• Density: 1.394 g/cm³
• LogP: 1.45490
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.042593085
• Heavy Atom Count: 13
• Complexity: 207

Purity/Quality:

98% ^*data from raw suppliers

1,?2-?Benzisoxazol-?3-?ylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NO2)CC(=O)O

Technology Process of 2-(1,2-Benzisoxazol-3-yl)acetic acid

There total 1 articles about 2-(1,2-Benzisoxazol-3-yl)acetic 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:

4-hydroxy[1]benzopyran-2-one (1076-38-6,92395-12-5) → 2-hydroxyacetophenoneoxime (1196-29-8) + 2-(benzo[d]isoxazol-3-yl)acetic acid (4865-84-3)

Guidance literature:

With methanol; hydroxylamine hydrochloride; sodium methylate; for 5 - 10h; Heating / reflux;

Reference yield: 95.3%

2-(benzo[d]isoxazol-3-yl)acetic acid (4865-84-3) + 1-(4-Fluoro-phenyl)-1-methyl-propylamine (402757-06-6) → 2-Benzo[d]isoxazol-3-yl-N-[1-(4-fluoro-phenyl)-1-methyl-propyl]-acetamide (97872-16-7)

Guidance literature:

With 2-chloro-1-methyl-pyridinium iodide; triethylamine; In dichloromethane; for 2h; Heating;

Reference yield: 89.3%

2-(benzo[d]isoxazol-3-yl)acetic acid (4865-84-3) + 2-(3-fluoropyridin-2-yl)propan-2-amine (74702-88-8) → 2-Benzo[d]isoxazol-3-yl-N-[1-(2-fluoro-phenyl)-1-methyl-ethyl]-acetamide (97872-15-6)

Guidance literature:

With 2-chloro-1-methyl-pyridinium iodide; triethylamine; In dichloromethane; for 2h; Heating;

upstream raw materials:

4-hydroxy[1]benzopyran-2-one

Downstream raw materials:

1,2-benzisoxazole-3-acetaldehyde

α-bromo-1,2-benzisoxazole-3-acetic acid

2-(1,2-benzisoxazol-3-yl)ethanol

2-(benzo[d]isoxazol-3-yl)acetamide

Refernces