Ethyl 4-formylbenzoate

Base Information

• Chemical Name: Ethyl 4-formylbenzoate
• CAS No.: 6287-86-1
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• Hs Code.: 2918300090
• European Community (EC) Number: 228-523-1
• NSC Number: 12007
• UNII: 5DS86BZT5W
• DSSTox Substance ID: DTXSID20212042
• Nikkaji Number: J206.850H
• Wikidata: Q83087073
• Mol file: 6287-86-1.mol

Synonyms:Ethyl 4-formylbenzoate;6287-86-1;Benzoic acid, 4-formyl-, ethyl ester;Ethyl-4-formyl benzoate;5DS86BZT5W;EINECS 228-523-1;NSC-12007;Ethyl4-formylbenzoate;Ehtyl 4-formylbenzoate;Ethyl-4-formylbenzoate;ethyl 4-formyl-benzoate;Ethyl 4-formylbenzoate #;UNII-5DS86BZT5W;4-ethoxycarbonylbenzaldehyde;4-ethoxycarbonyl-benzaldehyde;ETHYL P-FORMYLBENZOATE;SCHEMBL528212;DTXSID20212042;NSC12007;MFCD00460463;NSC 12007;AKOS006240956;4-FORMYL-BENZOIC ACID ETHYL ESTER;AS-30254;CS-0097281;FT-0710832;EN300-331299;10.14272/BHYVHYPBRYOMGC-UHFFFAOYSA-N.1;10.14272/BHYVHYPBRYOMGC-UHFFFAOYSA-N.2;A868327;doi:10.14272/BHYVHYPBRYOMGC-UHFFFAOYSA-N.1;doi:10.14272/BHYVHYPBRYOMGC-UHFFFAOYSA-N.2

Chemical Property of Ethyl 4-formylbenzoate

Chemical Property:

• Vapor Pressure: 0.00159mmHg at 25°C
• Boiling Point: 294.7°C at 760 mmHg
• Flash Point: 128.8°C
• PSA: 43.37000
• Density: 1.145g/cm³
• LogP: 1.67580
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-Formylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)C=O
• Uses: Ethyl 4-Formylbenzoate is a reagent that is used in the preparation of pyrrolidinone derivative as GluN2C-selective potentiators.

Technology Process of Ethyl 4-formylbenzoate

There total 63 articles about Ethyl 4-formylbenzoate 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: 99.0%

ethanol (64-17-5) + 4-Carboxybenzaldehyde (619-66-9) → p-ethoxycarbonylbenzaldehyde (6287-86-1)

Guidance literature:

With fluorosulfonyl fluoride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 20 ℃; for 5h;

DOI:10.1055/s-0039-1690017

Reference yield: 98.0%

ethyl bromide (74-96-4) + 4-Carboxybenzaldehyde (619-66-9) → p-ethoxycarbonylbenzaldehyde (6287-86-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 15h; sealed tube;

Reference yield: 98.0%

ethyl 4-cyanobenzoate (7153-22-2) → p-ethoxycarbonylbenzaldehyde (6287-86-1)

Guidance literature:

With calcium bis(hypophosphite); calcium acetate; nickel(II) acetate tetrahydrate; In ethanol; water; at 100 ℃; for 17h; Sealed tube;

DOI:10.1039/c8ob01751d

upstream raw materials:

ethyl 4-cyanobenzoate

formaldoxime

p-ethyl benzoate diazonium salt

ethanol

Downstream raw materials:

4-ethoxycarbonyl-cinnamic acid

terephthalic acid monoethyl ester

4-(6-chloro-1,1-dioxo-7-sulfamoyl-1,2,3,4-tetrahydro-1λ⁶-benzo[1,2,4]thiadiazin-3-yl)-benzoic acid ethyl ester

4-(4-oxo-[1,3]thiazinan-2-yl)-benzoic acid ethyl ester