(E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid

Base Information

• Chemical Name: (E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid
• CAS No.: 80937-24-2
• Molecular Formula: C10H7 N O5
• Molecular Weight: 221.169
• DSSTox Substance ID: DTXSID201257088
• Nikkaji Number: J70.098C,J2.619.602G
• Wikidata: Q76388980
• Mol file: 80937-24-2.mol

Synonyms:(E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid;80937-24-2;2-Butenoic acid, 4-(2-nitrophenyl)-4-oxo-, (E)-;Acide (E)4-(2-nitrophenyl)-4-oxo 2-butenique [French];(E)-4-(2-nitrophenyl)-4-oxobut-2-enoic acid;Acide (E)4-(2-nitrophenyl)-4-oxo 2-butenique;2-Butenoic acid,4-(2-nitrophenyl)-4-oxo-, (2E)-;C10-H7-N-O5;(2E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid;b-(o-nitrobenzoyl)acrylic acid;SCHEMBL7338837;DTXSID201257088;LS-47202;4-Oxo-4-(2-nitrophenyl)-2-butenoic acid

Chemical Property of (E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid

Chemical Property:

• Vapor Pressure: 2E-08mmHg at 25°C
• Melting Point: 169 °C
• Boiling Point: 437.4°C at 760 mmHg
• PKA: 3.00±0.10(Predicted)
• Flash Point: 193.3°C
• PSA: 100.19000
• Density: 1.435g/cm³
• LogP: 1.94150
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 221.03242232
• Heavy Atom Count: 16
• Complexity: 331

Purity/Quality:

(E)-4-(2-NITROPHENYL)-4-OXO-2-BUTENOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C(=O)C=CC(=O)O)[N+](=O)[O-]
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)/C=C/C(=O)O)[N+](=O)[O-]

Technology Process of (E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic acid

There total 5 articles about (E)-4-(2-Nitrophenyl)-4-oxo-2-butenoic 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: 77.0%

2-acetylnitrobenzene (577-59-3) + Glyoxilic acid (298-12-4) → (E)-4-(2'-nitrophenyl)-4-oxobut-2-enoic acid (80937-24-2)

Guidance literature:

With sulfuric acid; water; at 96 ℃; for 1.5h; reduced pressure;

DOI:10.1016/j.tetlet.2008.06.036

Reference yield: 43.0%

2-acetylnitrobenzene (577-59-3) + 2,2-dihydroxyacetic acid (563-96-2) → (E)-4-(2'-nitrophenyl)-4-oxobut-2-enoic acid (80937-24-2)

Guidance literature:

With hydrogenchloride; In acetic acid; for 8h; Heating;

DOI:10.1016/0223-5234(88)90166-3

Reference yield:

2-acetylnitrobenzene (577-59-3) + glacial acid + glyoxylic acid (hydrated) → (E)-4-(2'-nitrophenyl)-4-oxobut-2-enoic acid (80937-24-2)

Guidance literature:

With sulfuric acid;

upstream raw materials:

malonic acid

(2-nitrophenyl)glyoxal

2-acetylnitrobenzene

2,2-dihydroxyacetic acid

Downstream raw materials:

4-(2-aminophenyl)-4-oxobutanoic acid

2-acetylsulfanyl-4-(2-nitrophenyl)-4-oxobutanoic acid

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