Oxetane-3-carboxylic acid

Base Information

• Chemical Name: Oxetane-3-carboxylic acid
• CAS No.: 114012-41-8
• Molecular Formula: C₄H₆O₃
• Molecular Weight: 102.09
• Hs Code.: 29329990
• European Community (EC) Number: 806-037-6
• DSSTox Substance ID: DTXSID80600567
• Wikidata: Q72498368
• Mol file: 114012-41-8.mol

Synonyms:oxetane-3-carboxylic acid;114012-41-8;3-OXETANECARBOXYLIC ACID;MFCD08669505;3-Oxetanecarboxylicacid;Oxetane-3-carboxylicacid;Oxetane-3-carboxylc acd;SCHEMBL695096;DTXSID80600567;UWOTZNQZPLAURK-UHFFFAOYSA-N;BCP25466;CS-B1344;AKOS006282957;AM84264;PB18896;DS-13774;SY008837;EN300-82102;A803122;J-523856;F0001-0281

Chemical Property of Oxetane-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.0101mmHg at 25°C
• Refractive Index: 1.492
• Boiling Point: 244.2 °C at 760 mmHg
• PKA: 3.88±0.20(Predicted)
• Flash Point: 115.1 °C
• PSA: 46.53000
• Density: 1.374 g/cm³
• LogP: -0.28260
• Storage Temp.: ?20°C
• Sensitive.: Air Sensitive
• Water Solubility.: Slightly soluble in water.
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 102.031694049
• Heavy Atom Count: 7
• Complexity: 84.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

Oxetane-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CO1)C(=O)O
• Uses: Oxetane-3-carboxylic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Technology Process of Oxetane-3-carboxylic acid

There total 3 articles about Oxetane-3-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: 86.0%

3-hydroxylmethyl oxetane → oxetane-3-carboxylic acid (114012-41-8)

Guidance literature:

With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium hydrogencarbonate; potassium bromide; In dichloromethane; water; at 0 - 20 ℃; for 13h; Time;

Reference yield: 83.7%

3-oxetanecarboxylic acid methyl ester (1638760-80-1) → oxetane-3-carboxylic acid (114012-41-8)

Guidance literature:

With ethanol; potassium hydroxide; for 1h; Reflux; Large scale;

Reference yield:

→ oxetane-3-carboxylic acid (114012-41-8)

Guidance literature:

upstream raw materials:

3-oxetanecarboxylic acid methyl ester

Refernces

• 1、 -. "Preparation method of 3-oxetanecarboxylic acid". Paragraph 0066; 0084-0086; 0108; 0130. . Retrieved 2018/09/12.
• 2、 -. "Synthesis method of 3-oxyheterocyclic butane carboxylic acid". Paragraph 0048; 0053; 0054. . Retrieved 2018/11/22.