2-[2,3-dichloro-4-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid

Base Information

• Chemical Name: 2-[2,3-dichloro-4-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid
• CAS No.: 58588-31-1
• Molecular Formula: C₁₁H₉Cl₂NO₅
• Molecular Weight: 306.102
• NSC Number: 284672
• DSSTox Substance ID: DTXSID80418508
• Wikidata: Q82229071
• ChEMBL ID: CHEMBL3276623

Synonyms:NSC284672;58588-31-1;CHEMBL3276623;DTXSID80418508;NSC-284672

Chemical Property of 2-[2,3-dichloro-4-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid

Chemical Property:

• Vapor Pressure: 1.01E-10mmHg at 25°C
• Boiling Point: 497.6°Cat760mmHg
• Flash Point: 254.7°C
• Density: 1.515g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 304.9857778
• Heavy Atom Count: 19
• Complexity: 382

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl)[N+](=O)[O-]
• Isomeric SMILES: C/C(=C\C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl)/[N+](=O)[O-]

Technology Process of 2-[2,3-dichloro-4-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid

There total 2 articles about 2-[2,3-dichloro-4-[(E)-2-nitroprop-1-enyl]phenoxy]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:

[2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetic acid ethyl ester (58588-54-8) → [2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetic acid (58588-31-1)

Guidance literature:

With hydrogenchloride; In acetic acid; Heating;

DOI:10.1021/jm00228a009

Reference yield:

ethyl <2,3-dichloro-4-formylphenoxy> acetate (16861-23-7) → [2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetic acid (58588-31-1)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) nBuNH₂, benzene, (ii) /BRN= 1209324/, AcOH

2: aq. HCl / acetic acid / Heating

With hydrogenchloride; In acetic acid;

DOI:10.1021/jm00228a009

Reference yield:

[2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetic acid (58588-31-1) → 2-[2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetamide (58588-66-2)

Guidance literature:

Multistep reaction; (i) SOCl₂, benzene, (ii) aq. NH₃;

DOI:10.1021/jm00228a009

upstream raw materials:

[2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetic acid ethyl ester

ethyl <2,3-dichloro-4-formylphenoxy> acetate

Downstream raw materials:

2-[2,3-Dichloro-4-((E)-2-nitro-propenyl)-phenoxy]-acetamide

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