1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)-

Base Information

• Chemical Name: 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)-
• CAS No.: 86616-85-5
• Molecular Formula: C₁₈H₁₇ClO₄
• Molecular Weight: 332.784
• DSSTox Substance ID: DTXSID00235698
• Wikidata: Q76278519
• Mol file: 86616-85-5.mol

Synonyms:BRN 5110257;1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)-;trans-6-Chloro-4-methyl-4-phenyl-1,3-benzodioxan-2-carboxylic acid ethyl ester;4H-1,3-Benzodioxin-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, trans-;86616-85-5;DTXSID00235698;LS-34378

Chemical Property of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)-

Chemical Property:

• Vapor Pressure: 1.36E-08mmHg at 25°C
• Boiling Point: 458.6°C at 760 mmHg
• Flash Point: 174.3°C
• Density: 1.246g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 332.0815367
• Heavy Atom Count: 23
• Complexity: 423

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1OC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3
• Isomeric SMILES: CCOC(=O)[C@H]1OC2=C(C=C(C=C2)Cl)[C@](O1)(C)C3=CC=CC=C3

Technology Process of 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)-

There total 5 articles about 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-phenyl-, ethyl ester, (E)- 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:

acide benzodioxine-(1,3)> caboxylique-2 (67059-77-2) → (2R,4R)-6-Chloro-4-methyl-4-phenyl-4H-benzo[1,3]dioxine-2-carboxylic acid ethyl ester (67059-75-0,86616-85-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 1 g / CH₂Cl₂ / 24 h

2: 81.5 percent / KOH / H₂O; methanol / 24 h / Ambient temperature

3: Redex CF resin

With potassium hydroxide; Redex CF resin; In methanol; dichloromethane; water;

Reference yield:

(5-chloro-2-hydroxyphenyl)phenylmethanone (85-19-8) → (2R,4R)-6-Chloro-4-methyl-4-phenyl-4H-benzo[1,3]dioxine-2-carboxylic acid ethyl ester (67059-75-0,86616-85-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / benzene; diethyl ether / 2 h / Heating

2: 50percent NaH/mineral oil, 18 crown 6 / dioxane / 3 h / 65 °C

3: Redex CF resin

With 18-crown-6 ether; Redex CF resin; sodium hydride; mineral oil; In 1,4-dioxane; diethyl ether; benzene;

Reference yield:

chloro-5 hydroxy-2 α-methyl α-phenyl benzene methanol (74271-47-9) → (2R,4R)-6-Chloro-4-methyl-4-phenyl-4H-benzo[1,3]dioxine-2-carboxylic acid ethyl ester (67059-75-0,86616-85-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 50percent NaH/mineral oil, 18 crown 6 / dioxane / 3 h / 65 °C

2: Redex CF resin

With 18-crown-6 ether; Redex CF resin; sodium hydride; mineral oil; In 1,4-dioxane;

upstream raw materials:

(5-chloro-2-hydroxyphenyl)phenylmethanone

chloro-5 hydroxy-2 α-methyl α-phenyl benzene methanol

acide benzodioxine-(1,3)> caboxylique-2

(2RS, 4RS) benzodioxine-(1,3)> carboxylate-2 de methyle

Refernces