Methyl 2-(1,2-benzisoxazol-3-yl)acetate

Base Information

• Chemical Name: Methyl 2-(1,2-benzisoxazol-3-yl)acetate
• CAS No.: 59899-89-7
• Molecular Formula: C₁₀H₉NO₃
• Molecular Weight: 191.186
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20376936
• Wikidata: Q82165887
• Mol file: 59899-89-7.mol

Synonyms:methyl 2-(1,2-benzisoxazol-3-yl)acetate;59899-89-7;methyl 2-(1,2-benzoxazol-3-yl)acetate;METHYL 2-(BENZO[D]ISOXAZOL-3-YL)ACETATE;SCHEMBL6995111;DTXSID20376936;VKNXYAQLRDOEFK-UHFFFAOYSA-N;methyl 1,2-benzisoxazole-3-acetate;MFCD04117784;methyl 1 ,2-benzisoxazole-3-acetate;AKOS005069605;Methyl (1,2-benzoxazol-3-yl)acetate;AB20739;CS-0213434;FT-0680035;METHYL2-(1,2-BENZISOXAZOL-3-YL)ACETATE;11W-0280;J-521859;methyl 2-(1,2-benzisoxazol-3-yl)acetate, AldrichCPR

Chemical Property of Methyl 2-(1,2-benzisoxazol-3-yl)acetate

Chemical Property:

• Vapor Pressure: 0.000772mmHg at 25°C
• Boiling Point: 306.4°C at 760 mmHg
• Flash Point: 139.1°C
• PSA: 52.33000
• Density: 1.254g/cm³
• LogP: 1.54330
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.058243149
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl2-(1,2-benzisoxazol-3-yl)acetate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=NOC2=CC=CC=C21

Technology Process of Methyl 2-(1,2-benzisoxazol-3-yl)acetate

There total 5 articles about Methyl 2-(1,2-benzisoxazol-3-yl)acetate 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: 86.0%

methanol (67-56-1) + methyl (1,2-benzisoxazol-3-yl)-p-tolylsulphinyl-acetate (117375-34-5) → methyl p-toluene sulfinate (672-78-6) + 1,2-benzisoxazol-3-ylacetic acid methyl ester (59899-89-7)

Guidance literature:

With sodium methylate; for 2h;

Reference yield: 84.0%

methanol (67-56-1) + methyl (1,2-benzisoxazol-3-yl)-phenylsulphinyl-acetate (117375-33-4) → methyl benzenesulfinate (670-98-4) + 1,2-benzisoxazol-3-ylacetic acid methyl ester (59899-89-7)

Guidance literature:

With sodium hydroxide; for 5h;

Reference yield: 75.0%

methyl (1,2-benzisoxazol-3-yl)-p-tolylsulphinyl-acetate (117375-34-5) → methyl p-toluene sulfinate (672-78-6) + 1,2-benzisoxazol-3-ylacetic acid methyl ester (59899-89-7)

Guidance literature:

With sodium methylate; In methanol; for 2h;

upstream raw materials:

methanol

methyl (1,2-benzisoxazol-3-yl)-phenylsulphinyl-acetate

methyl (1,2-benzisoxazol-3-yl)-p-tolylsulphinyl-acetate

C₁₆H₁₂NO₄S^(1-)*Na⁽¹⁺⁾

Downstream raw materials:

1-Benzo[d]isoxazol-3-yl-cyclohexanecarboxylic acid methyl ester

methyl α-cyclohexyl-1,2-benzisoxazole-3-acetate

methyl 2-cyclohexyl-3-(2-hydroxyphenyl)-2H-azirine-2-carboxylate

4-(2'-hydroxyphenyl)furazan-3-carboxylic acid

Refernces