1,4-Benzodioxan-6-ylacetic acid

Base Information

• Chemical Name: 1,4-Benzodioxan-6-ylacetic acid
• CAS No.: 17253-11-1
• Molecular Formula: C10H10O4
• Molecular Weight: 194.187
• Hs Code.: 2932999099
• European Community (EC) Number: 241-286-9
• DSSTox Substance ID: DTXSID00169343
• Nikkaji Number: J318.188J
• Wikidata: Q83039006
• ChEMBL ID: CHEMBL235786
• Mol file: 17253-11-1.mol

Synonyms:17253-11-1;(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-acetic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetic acid;1,4-Benzodioxan-6-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2,3-dihydro-1,4-benzodioxin-6-ylacetic acid;MFCD00066923;CHEMBL235786;EINECS 241-286-9;1,4-benzodioxan-6-ylaceticacid;Enamine_005765;Oprea1_471639;SCHEMBL286952;1,4-benzodioxane-6-acetic acid;AMY5169;DTXSID00169343;HMS1410G01;BDBM50213566;STK279214;AKOS000117663;CCG-120458;1,4-Benzodioxane-6-acetic acid, 97%;IDI1_008000;BS-13882;SY131401;2,3-Dihydro-1,4-benzodioxin-6-acetic acid;A3802;BB 0248975;CS-0102793;FT-0677801;EN300-05691;F20517;2,3-Dihydrobenzo[b][1,4]dioxine-6-acetic Acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl) acetic acid;2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)aceticacid;Z56921840;2,3-DIHYDRO-BENZO[B][1,4]DIOXIN-6-ACETIC ACID

Chemical Property of 1,4-Benzodioxan-6-ylacetic acid

Chemical Property:

• Vapor Pressure: 1.06E-05mmHg at 25°C
• Melting Point: 73-78°C
• Boiling Point: 356.6 °C at 760 mmHg
• PKA: 4.25±0.10(Predicted)
• Flash Point: 145.3 °C
• PSA: 55.76000
• Density: 1.331 g/cm³
• LogP: 1.08490
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

98%min ^*data from raw suppliers

(2,3-Dihydrobenzo[1,4]dioxin-6-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1COC2=C(O1)C=CC(=C2)CC(=O)O

Technology Process of 1,4-Benzodioxan-6-ylacetic acid

There total 7 articles about 1,4-Benzodioxan-6-ylacetic 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: 85.0%

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetic acid (193885-37-9) → 2,3-dihydro-1,4-benzodioxin-6-ylacetic acid (17253-11-1)

Guidance literature:

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetic acid; With hydrazine hydrate; potassium hydroxide; at 0 - 110 ℃;

With hydrogenchloride; at 0 ℃; pH=~ 3 - 4;

Reference yield: 65.0%

1,4-benzodioxan-6-yl methyl ketone (2879-20-1) → 2,3-dihydro-1,4-benzodioxin-6-ylacetic acid (17253-11-1)

Guidance literature:

1,4-benzodioxan-6-yl methyl ketone; With morpholine; sulfur; at 140 ℃; for 14h;

With potassium hydroxide; In water; for 12h; Reflux;

With hydrogenchloride; In water; pH=2;

Reference yield: 62.0%

2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-morpholin-4-yl-ethanethione (177158-18-8) → 2,3-dihydro-1,4-benzodioxin-6-ylacetic acid (17253-11-1)

Guidance literature:

With potassium hydroxide; for 7h; Heating;

upstream raw materials:

2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-morpholin-4-yl-ethanethione

1,4-benzodioxan-6-yl methyl ketone

bromoacetic acid

6-bromo-1,4-benzodioxane

Downstream raw materials:

2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl chloride

4-[2-bromo-5-(propan-2-yloxy)benzyl]-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine

4-(2-bromo-5-ethoxybenzyl)-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-piperidine

4-(2-bromo-5-methoxybenzyl)-1-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-piperidine

Refernces

• 1、 -. "PURINE DERIVATIVES USEFUL AS HSP90 INHIBITORS". Page/Page column 113-114. . Retrieved 2011/04/26.
• 2、 Harrak,Rosell,Daidone,Plescia,Schillaci,Pujol. "Synthesis and biological activity of new anti-inflammatory compounds containing the 1,4-benzodioxine and/or pyrrole system". . p. 4876 - 4890. Retrieved 2008/03/12.