Ethyl 3,5-dihydroxybenzoate hemihydrate

Base Information

• Chemical Name: Ethyl 3,5-dihydroxybenzoate hemihydrate
• CAS No.: 4142-98-7
• Molecular Formula: C18H22O9
• Molecular Weight: 182.176
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID10961673
• Mol file: 4142-98-7.mol

Synonyms:Ethyl 3,5-dihydroxybenzoate hemihydrate;alpha-Resorcylic acid, ethyl ester, hemihydrate;ethyl 3,5-dihydroxybenzoate;hydrate;3,5-Dihydroxybenzoic acid ethyl ester hemihydrate;BENZOIC ACID, 3,5-DIHYDROXY-, ETHYL ESTER, HEMIHYDRATE;3,5-dihydroxybenzoate hemihydrate;DTXSID10961673;LS-37065;Ethyl 3,5-dihydroxybenzoate--water (2/1)

Chemical Property of Ethyl 3,5-dihydroxybenzoate hemihydrate

Chemical Property:

• Vapor Pressure: 1.44E-05mmHg at 25°C
• Melting Point: 127-130 °C(lit.)
• Refractive Index: 1.573
• Boiling Point: 356.2 °C at 760 mmHg
• PKA: 8.68±0.10(Predicted)
• Flash Point: 146.1 °C
• PSA: 66.76000
• Density: 1.294g/cm³
• LogP: 1.27450
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 382.12638228
• Heavy Atom Count: 27
• Complexity: 171

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl 3,5-dihydroxybenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC(=C1)O)O.CCOC(=O)C1=CC(=CC(=C1)O)O.O
• Uses: Ethyl 3,5-dihydroxybenzoate may be used as a starting reagent in the synthesis of ethyl 3,5-bis(ω-hydroxyoligo(ethyleneoxy))benzoates and p-alkoxycarbonylated palladium bis(phosphinite) PCP pincer complexes.

Technology Process of Ethyl 3,5-dihydroxybenzoate hemihydrate

There total 8 articles about Ethyl 3,5-dihydroxybenzoate hemihydrate 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: 100.0%

ethanol (64-17-5) + 3,5-Dihydroxybenzoic acid (99-10-5) → ethyl 3,5-dihydroxybenzoate (4142-98-7)

Guidance literature:

With hydrogenchloride; for 360h; Heating;

Reference yield: 89.0%

3,5-Dihydroxybenzoic acid (99-10-5) + Diethyl carbonate (105-58-8,76619-83-5) → ethyl 3,5-dihydroxybenzoate (4142-98-7)

Guidance literature:

With sulfuric acid; acetic acid; at 120 ℃; for 3h; chemoselective reaction; Neat (no solvent);

DOI:10.1021/op900096y

Reference yield: 85.0%

diethyl sulfate (64-67-5) + 3,5-Dihydroxybenzoic acid (99-10-5) → ethyl 3,5-dihydroxybenzoate (4142-98-7)

Guidance literature:

With sodium hydrogencarbonate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 40 ℃; for 0.666667h;

DOI:10.1080/00397910701845480

upstream raw materials:

ethanol

3,5-Dihydroxybenzoic acid

ethyl 3,5-diacetoxybenzoate

3,5-disulfonicbenzoic acid

Downstream raw materials:

3,5-diethoxybenzoic acid ethyl ester

ethyl 3,5-dimethoxybenzoate

3,5-bis-(tetra-O-acetyl-β-D-glucopyranosyloxy)-benzoic acid ethyl ester

ethyl 3,5-bis((5-bromopentyl)oxy)benzoate

Refernces

• 1、 Mandal, Sumana,Gupta, Ravindra Kumar,Pathak, Suraj Kumar,Rao, D. S. Shankar,Prasad, S. Krishna,Ammathnadu Sudhakar, Achalkumar,Jana, Chandan K.. "Metal-free C-H functionalization of pyrrolidine to pyrrolinium-based room temperature ionic liquid crystals". supporting information. p. 8064 - 8071. Retrieved 2021/05/21.
• 2、 Sandanaraj, Britto S.,Reddy, Mullapudi Mohan,Bhandari, Pavankumar Janardhan,Kumar, Sugam,Aswal, Vinod K.. "Rational Design of Supramolecular Dynamic Protein Assemblies by Using a Micelle-Assisted Activity-Based Protein-Labeling Technology". supporting information. p. 16085 - 16096. Retrieved 2018/10/15.