3,4-Diethoxybenzoic acid

Base Information

• Chemical Name: 3,4-Diethoxybenzoic acid
• CAS No.: 5409-31-4
• Molecular Formula: C11H14O4
• Molecular Weight: 210.23
• Hs Code.: 29189900
• European Community (EC) Number: 226-478-2
• NSC Number: 10903,8515
• UNII: PQX585EH7W
• DSSTox Substance ID: DTXSID70202418
• Nikkaji Number: J217.974A
• Wikidata: Q72468880
• ChEMBL ID: CHEMBL450314
• Mol file: 5409-31-4.mol

Synonyms:3,4-Diethoxybenzoic acid;5409-31-4;3,4-diethoxy-benzoic acid;Benzoic acid, 3,4-diethoxy-;MFCD00002504;PQX585EH7W;NSC-8515;EINECS 226-478-2;NSC-10903;NSC8515;UNII-PQX585EH7W;SCHEMBL177424;3,4-bis(ethyloxy)benzoic acid;CHEMBL450314;DTXSID70202418;3,4-Diethoxybenzoic acid, 99%;NSC 8515;NSC10903;AC7576;BBL037261;NSC 10903;STK397876;AKOS000120422;BS-4191;CS-W015116;BP-11789;SY012861;D4080;FT-0614266;EN300-18407;A829957;AE-562/41025155;W-105676;Z57638052;F2191-0073;409-31-4

Chemical Property of 3,4-Diethoxybenzoic acid

Chemical Property:

• Appearance/Colour: white to off-white amorphous powder
• Vapor Pressure: 6.78E-05mmHg at 25°C
• Melting Point: 167-169 °C(lit.)
• Refractive Index: 1.5384 (estimate)
• Boiling Point: 330.2 °C at 760 mmHg
• PKA: 4.39±0.10(Predicted)
• Flash Point: 125.4 °C
• PSA: 55.76000
• Density: 1.148 g/cm³
• LogP: 2.18220
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.08920892
• Heavy Atom Count: 15
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

3,4-Diethoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)O)OCC
• Uses: 3,4-Diethoxybenzoic acid was used in the synthesis of dimethyl 2-(3,4-diethoxyphenyI)-2-methylmalonate.

Technology Process of 3,4-Diethoxybenzoic acid

There total 28 articles about 3,4-Diethoxybenzoic 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: 99.0%

methyl 3,4-diethoxybenzoate (55919-73-8) → 3,4-diethoxybenzoic acid (5409-31-4)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 60 ℃; for 1.5h;

Reference yield: 90.0%

3,4-Dihydroxybenzoic acid (99-50-3) + ethyl iodide (75-03-6) → 3,4-diethoxybenzoic acid (5409-31-4)

Guidance literature:

3,4-Dihydroxybenzoic acid; ethyl iodide; With sodium hydroxide; In tetrahydrofuran; water; at 0 - 100 ℃; for 0.0833333h;

With hydrogenchloride; In water; pH=2;

Reference yield: 83.0%

3,4-diethoxybenzaldehyde (2029-94-9) → 3,4-diethoxybenzoic acid (5409-31-4)

Guidance literature:

3,4-diethoxybenzaldehyde; With silver nitrate; sodium hydroxide; In methanol; water; at 20 ℃; for 0.5h;

With hydrogenchloride; In methanol; water; pH=2;

DOI:10.1002/hlca.201100128

upstream raw materials:

1,2-Diethoxy-4-(1-propenyl)benzol

3,4-diethoxybenzaldehyde

3,4-diethoxybenzoic acid ethyl ester

ethyl bromide

Downstream raw materials:

N'-((2RS,3R)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl)-3,4-diethoxybenzohydrazide

benzoyl chloride

methyl 2-(3,4-diethoxybenzamido)acetate

Refernces

• 1、 Miao, Hua-Ming,Zhao, Gui-Long,Zhang, Lin-Shan,Shao, Hua,Wang, Jian-Wu. "Exquisite synthesis of a designed PAR-1 antagonist". experimental part. p. 1981 - 1993. Retrieved 2012/01/04.
• 2、 Rowe, Kathryn E.,Bruce, Duncan W.. "The synthesis and mesomorphism of di-, tetra- and hexa-catenar liquid crystals based on 2,2′-bipyridine". . p. 331 - 341. Retrieved 2007/10/03.