3-Carbomethoxy-6-carbethoxycoumarin

Base Information

• Chemical Name: 3-Carbomethoxy-6-carbethoxycoumarin
• CAS No.: 6468-99-1
• Molecular Formula: C₁₄H₁₂O₆
• Molecular Weight: 276.246
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID20214980
• Nikkaji Number: J41.254F
• Wikidata: Q83090906
• Mol file: 6468-99-1.mol

Synonyms:3-Carbomethoxy-6-carbethoxycoumarin;BRN 1391759;SC-356;6468-99-1;2H-1-BENZOPYRAN-3,6-DICARBOXYLIC ACID, 2-OXO-, 6-ETHYL 3-METHYL ESTER;2-Oxo-2H-1-benzopyran-3,6-dicarboxylic acid 6-ethyl-3-methyl ester;DTXSID20214980;LS-39264;2-Oxo-alpha-chromene-3,6-dicarboxylic acid 6-ethyl 3-methyl ester

Chemical Property of 3-Carbomethoxy-6-carbethoxycoumarin

Chemical Property:

• Vapor Pressure: 2.67E-08mmHg at 25°C
• Melting Point: 176-177 °C
• Boiling Point: 450.3°Cat760mmHg
• Flash Point: 202.4°C
• PSA: 82.81000
• Density: 1.333g/cm³
• LogP: 1.75630
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 276.06338810
• Heavy Atom Count: 20
• Complexity: 453

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)OC

Technology Process of 3-Carbomethoxy-6-carbethoxycoumarin

There total 3 articles about 3-Carbomethoxy-6-carbethoxycoumarin 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: 60.0%

dimethyl (E)-2-[5-(ethoxycarbonyl)-2-(pyrrolidin-1-yldiazenyl)benzylidene]malonate → 6-ethyl 3-methyl 2-oxo-2H-chromene-3,6-dicarboxylate (6468-99-1)

Guidance literature:

With boron trifluoride diethyl etherate; In acetonitrile; at 40 ℃;

DOI:10.1002/ejoc.201300660

Reference yield:

(E)-ethyl 3-formyl-4-(pyrrolidin-1-yldiazenyl)benzoate → 6-ethyl 3-methyl 2-oxo-2H-chromene-3,6-dicarboxylate (6468-99-1)

Guidance literature:

Multi-step reaction with 2 steps

1: piperidine; benzoic acid / benzene / Reflux; Dean-Stark

2: boron trifluoride diethyl etherate / acetonitrile / 40 °C

With piperidine; boron trifluoride diethyl etherate; benzoic acid; In acetonitrile; benzene;

DOI:10.1002/ejoc.201300660

Reference yield:

→ 6-ethyl 3-methyl 2-oxo-2H-chromene-3,6-dicarboxylate (6468-99-1)

Guidance literature:

aus /BRN= 426598/, /BRN= 774261/ und erhitzen;