2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate

Base Information

• Chemical Name: 2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate
• CAS No.: 130581-93-0
• Molecular Formula: C14H8Cl3NO5
• Molecular Weight: 376.58
• DSSTox Substance ID: DTXSID70568263
• Wikidata: Q82454460

Synonyms:2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate;130581-93-0;DTXSID70568263

Chemical Property of 2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 374.946805
• Heavy Atom Count: 23
• Complexity: 447

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)OC2=CC(=C(C=C2Cl)Cl)Cl)[N+](=O)[O-])CO

Technology Process of 2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate

There total 2 articles about 2,4,5-Trichlorophenyl 4-(hydroxymethyl)-3-nitrobenzoate 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: 58.0%

4-(hydroxymethyl)-3-nitrobenzoic acid (82379-38-2) + 2,4,5-trichlorophenol (95-95-4) → 4-(Hydroxymethyl)-3-nitrobenzoic acid 2,4,5-trichlorophenyl ester (130581-93-0)

Guidance literature:

With dicyclohexyl-carbodiimide; In dichloromethane; for 18h;

DOI:10.1016/S0040-4020(01)80724-9

Reference yield:

4-bromomethyl-3-nitrobenzoic acid (55715-03-2) → 4-(Hydroxymethyl)-3-nitrobenzoic acid 2,4,5-trichlorophenyl ester (130581-93-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 29 percent / KI, H₂O / 18 h / Heating

2: 58 percent / N,N'-dicyclohexylcarbodiimide / CH₂Cl₂ / 18 h

With water; dicyclohexyl-carbodiimide; potassium iodide; In dichloromethane;

DOI:10.1016/S0040-4020(01)80724-9

Reference yield: 47.5%

5’-O-(4,4’-dimethoxytriphenylmethyl)thymidine-3’-O-succinate (74405-40-6) + 4-(Hydroxymethyl)-3-nitrobenzoic acid 2,4,5-trichlorophenyl ester (130581-93-0) → Succinic acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2-nitro-4-(2,4,5-trichloro-phenoxycarbonyl)-benzyl ester

Guidance literature:

With dicyclohexyl-carbodiimide; In dichloromethane; for 12h;

DOI:10.1021/jo00083a014

upstream raw materials:

4-(hydroxymethyl)-3-nitrobenzoic acid

2,4,5-trichlorophenol

4-bromomethyl-3-nitrobenzoic acid

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