(4-Nitrophenoxy)acetic acid

Base Information

• Chemical Name: (4-Nitrophenoxy)acetic acid
• CAS No.: 1798-11-4
• Deprecated CAS: 2374889-61-7
• Molecular Formula: C8H7NO5
• Molecular Weight: 197.147
• Hs Code.: 29189990
• European Community (EC) Number: 217-283-3
• NSC Number: 166278
• DSSTox Substance ID: DTXSID3061978
• Nikkaji Number: J54.955J
• Wikidata: Q72495134
• ChEMBL ID: CHEMBL177045
• Mol file: 1798-11-4.mol

Synonyms:(4-nitrophenoxy)acetic acid

Chemical Property of (4-Nitrophenoxy)acetic acid

Chemical Property:

• Appearance/Colour: yellow-beige crystalline powder
• Vapor Pressure: 4.12E-07mmHg at 25°C
• Melting Point: 182-188 °C
• Refractive Index: 1.584
• Boiling Point: 399.9 °C at 760 mmHg
• PKA: pK1:2.893 (25°C)
• Flash Point: 195.6 °C
• PSA: 92.35000
• Density: 1.445 g/cm³
• LogP: 1.58140
• Solubility.: soluble in Methanol
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 197.03242232
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

4-Nitrophenoxyacetic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 44-36/37/38-22
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)O
• Uses: 4-Nitrophenoxyacetic Acid is a butyl p-nitrophenyl ether metabolite. Plant growth regulatory activity.

Technology Process of (4-Nitrophenoxy)acetic acid

There total 29 articles about (4-Nitrophenoxy)acetic 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: 95.0%

methyl 2-(4-nitrophenoxy)acetate (19786-48-2) → 4-nitrophenoxyacetic acid (1798-11-4)

Guidance literature:

methyl 2-(4-nitrophenoxy)acetate; With potassium carbonate; In water; at 65 ℃; Inert atmosphere;

With hydrogenchloride; In water; at 20 ℃; pH=2 - 3; Inert atmosphere;

DOI:10.3762/bjoc.16.25

Reference yield: 77.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + chloroacetic acid (79-11-8) → 4-nitrophenoxyacetic acid (1798-11-4)

Guidance literature:

With sodium hydroxide; In water; at 110 - 120 ℃; for 3h;

DOI:10.1023/A:1012387131029

Reference yield: 63.0%

ethyl 4-nitrophenoxyacetate (19076-89-2) → 4-nitrophenoxyacetic acid (1798-11-4)

Guidance literature:

With water; potassium hydroxide; at 50 ℃; for 1h;

upstream raw materials:

(4-nitro-phenoxy)-malonic acid

sodium monochloroacetic acid

4-nitrophenol sodium salt

4-(4-nitrophenoxy)butanoic acid

Downstream raw materials:

methyl 2-(4-nitrophenoxy)acetate

ethyl 4-nitrophenoxyacetate

4-aminophenoxyacetic acid

2-(4-nitrophenoxy)acetyl chloride