4-Hydroxy-3-nitrophenylacetic acid

Base Information

• Chemical Name: 4-Hydroxy-3-nitrophenylacetic acid
• CAS No.: 10463-20-4
• Molecular Formula: C8H7NO5
• Molecular Weight: 197.147
• Hs Code.: 29182900
• European Community (EC) Number: 233-948-0
• Nikkaji Number: J212.405J
• Wikidata: Q27097517
• Metabolomics Workbench ID: 52770
• ChEMBL ID: CHEMBL501822
• Mol file: 10463-20-4.mol

Synonyms:(4-hydroxy-3-nitrophenyl)acetyl;3-nitro-4-hydroxyphenylacetic acid;4-hydroxy-3-nitrophenyl acetyl;4-hydroxy-3-nitrophenylacetate;4-hydroxy-3-nitrophenylacetic acid;4-hydroxy-3-nitrophenylacetyl;4-hydroxy-5-nitrophenyl acetic acid;4-OHNOPHAX;hapten NP;NP-hapten

Chemical Property of 4-Hydroxy-3-nitrophenylacetic acid

Chemical Property:

• Appearance/Colour: yellow crystalline powder
• Vapor Pressure: 5.38E-07mmHg at 25°C
• Melting Point: 146-148 °C(lit.)
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 396.4 °C at 760 mmHg
• PKA: 4.25±0.10(Predicted)
• Flash Point: 179 °C
• PSA: 103.35000
• Density: 1.55 g/cm³
• LogP: 1.45070
• Storage Temp.: −20°C
• Solubility.: ethanol: soluble5%, clear, yellow to orange
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.03242232
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

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

4-Hydroxy-3-nitrophenylacetic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O
• Uses: A metabolite of Nitrotyrosine (N597000), which is excreted in the urine. 4-Hydroxy-3-nitrophenylacetic acid was used in the synthesis of 4-hydroxy-3-nitrophenylacetyl caproic acid.

Technology Process of 4-Hydroxy-3-nitrophenylacetic acid

There total 3 articles about 4-Hydroxy-3-nitrophenylacetic 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: 73.5%

4-hydroxyphenylacetate (156-38-7) → 4-hydroxy-3-nitrophenylacetic acid (10463-20-4)

Guidance literature:

With nitric acid; acetic acid; 5 deg C, 1 h -> room temperature, 1 h;

Reference yield:

4-hydroxyphenylacetate (156-38-7) → 3,4-dihydroxyphenylacetate (102-32-9) + 4-hydroxy-3-nitrophenylacetic acid (10463-20-4)

Guidance literature:

With sodium peroxynitrite; In phosphate buffer; at 20 - 25 ℃; pH=7.0; Further Variations:; Solvents; Kinetics;

DOI:10.1016/S0040-4039(99)01238-1

Reference yield:

→ 4-hydroxy-3-nitrophenylacetic acid (10463-20-4)

Guidance literature:

DOI:10.1002/jsfa.2740180810

upstream raw materials:

4-hydroxyphenylacetate

Downstream raw materials:

N-[2-(3,4-Bis-benzyloxy-phenyl)-ethyl]-2-(4-hydroxy-3-nitro-phenyl)-acetamide

N-octyl-4-hydroxy-3-nitrophenylacetamide

N-octyl-4-acetoxy-3-nitrophenylacetamide

(4-difluoromethoxy-3-nitrophenyl) acetic acid

Refernces

• 1、 Shibata,Noda,Ogura,Sogabe,Sawa. "Oxidation and reduction of nitrite ion in the TiO2 photo-induced catalytic reaction.". . p. 1751 - 1753. Retrieved 2000.
• 2、 Kono, Yasuhisa,Yamasaki, Tomoaki,Ueda, Akane,Shibata, Hitoshi. "Catalase Catalyzes of Peroxynitrite-mediated Phenolic Nitration". . p. 448 - 452. Retrieved 1998.
• 3、 -. "PYRAZOLE-OXAZOLIDINONE COMPOUND FOR ANTI-HEPATITIS B VIRUS". Paragraph 0290-0293. . Retrieved 2019/06/07.
• 4、 -. "NEW DIHYDRO-OXAZINOBENZODIAZEPINE COMPOUNDS, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITONS CONTAINING THEM". Paragraph 0065. . Retrieved 2017/01/26.