4-NITROPHENYL 3-BROMO-2,2-DIETHOXYPROPIONATE

Base Information

• Chemical Name: 4-NITROPHENYL 3-BROMO-2,2-DIETHOXYPROPIONATE
• CAS No.: 87224-03-1
• Molecular Formula: C13H16 Br N O6
• Molecular Weight: 362.177
• Hs Code.: 2918990090
• European Community (EC) Number: 620-919-6
• DSSTox Substance ID: DTXSID10408093
• Nikkaji Number: J2.479.538A
• Wikidata: Q82213462
• Mol file: 87224-03-1.mol

Synonyms:p-Nitrophenyl3-bromo-2,2-diethoxypropionate

Chemical Property of 4-NITROPHENYL 3-BROMO-2,2-DIETHOXYPROPIONATE

Chemical Property:

• Melting Point: 75-78 °C(lit.)
• Boiling Point: 455.7±38.0 °C(Predicted)
• PSA: 90.58000
• Density: 1.463±0.06 g/cm3(Predicted)
• LogP: 3.18760
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 361.01610
• Heavy Atom Count: 21
• Complexity: 345

Purity/Quality:

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(CBr)(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])OCC

Technology Process of 4-NITROPHENYL 3-BROMO-2,2-DIETHOXYPROPIONATE

There total 2 articles about 4-NITROPHENYL 3-BROMO-2,2-DIETHOXYPROPIONATE 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: 77.0%

3-bromo-2,2-diethoxypropionic acid (57084-54-5) + 1-nitro-4-trifluoroacetoxy-benzene (658-78-6) → p-Nitrophenyl 3-bromo-2,2-diethoxy-propionate (87224-03-1)

Guidance literature:

With pyridine; for 24h; Ambient temperature;

DOI:10.1016/S0040-4039(00)81843-2

Reference yield:

1-nitro-4-trifluoroacetoxy-benzene (658-78-6) → p-Nitrophenyl 3-bromo-2,2-diethoxy-propionate (87224-03-1)

Guidance literature:

With pyridine;

Reference yield: 71.0%

4,5-Dihydro-thiazol-2-ylamin (1779-81-3) + p-Nitrophenyl 3-bromo-2,2-diethoxy-propionate (87224-03-1) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 2-N-(3-bromo-2,2-diethoxypropionyl)aminothiazoline (117053-25-5)

Guidance literature:

In pyridine; for 0.5h; Ambient temperature;

DOI:10.1016/S0040-4020(01)85939-1

upstream raw materials:

3-bromo-2,2-diethoxypropionic acid

1-nitro-4-trifluoroacetoxy-benzene

Downstream raw materials:

4-nitro-phenol

2-N-(3-bromo-2,2-diethoxypropionyl)aminothiazoline

2-Dimethylamino-5,5-diethoxy-5,6-dihydro-3H-pyrimidin-4-one

2-(1,5-Dimethyl-hexylamino)-5,5-diethoxy-5,6-dihydro-3H-pyrimidin-4-one

Refernces

• 1、 -. "COMPOSITIONS AND METHODS FOR INHIBITING INFLUENZA RNA POLYMERASE PA ENDONUCLEASE". Paragraph 0446-0447. . Retrieved 2017/09/27.
• 2、 Yan, Yi-Long,Cohen, Seth M.. "Efficient synthesis of 5-amido-3-hydroxy-4-pyrones as inhibitors of matrix metalloproteinases". . p. 2516 - 2520. Retrieved 2008/02/05.