Barban

Base Information

• Chemical Name: Barban
• CAS No.: 101-27-9
• Molecular Formula: C11H9 Cl2 N O2
• Molecular Weight: 258.104
• Hs Code.: 29242990
• European Community (EC) Number: 202-930-4
• NSC Number: 29168
• UN Number: 3077,3082
• UNII: 33306K781F
• DSSTox Substance ID: DTXSID3041617
• Nikkaji Number: J4.988C
• Wikidata: Q9165259
• Metabolomics Workbench ID: 54884
• ChEMBL ID: CHEMBL1570161
• Mol file: 101-27-9.mol

Synonyms:barban;Carbyne

Chemical Property of Barban

Chemical Property:

• Vapor Pressure: 8.39E-05mmHg at 25°C
• Melting Point: 75-76oC
• Refractive Index: 1.607
• Boiling Point: 340.8 °C at 760 mmHg
• PKA: 12.30±0.70(Predicted)
• Flash Point: 159.9 °C
• PSA: 38.33000
• Density: 1.394 g/cm3
• LogP: 3.20370
• Storage Temp.: 0-6°C
• Water Solubility.: 11mg/L(25 oC)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 257.0010339
• Heavy Atom Count: 16
• Complexity: 295
• Transport DOT Label: Class 9

Purity/Quality:

99% ^*data from raw suppliers

Barban ^*data from reagent suppliers

Safty Information:

• Pictogram(s): XnN
• Hazard Codes: Xn,N
• Statements: 22-43-50/53
• Safety Statements: 24-36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Pesticides -> Herbicides, Other
• Canonical SMILES: C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl
• Uses: Barban is used as a selective herbicide forwild oats. Selective herbicide for wild oats.

Technology Process of Barban

There total 4 articles about Barban 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:

(3-chloro-phenyl)-carbamic acid-(4-hydroxy-but-2-ynyl ester) (3159-28-2) → barban (101-27-9)

Guidance literature:

With thionyl chloride;

DOI:10.1021/jo01094a618

Reference yield:

m-chlorophenyl isocyanate (2909-38-8) → barban (101-27-9)

Guidance literature:

Multi-step reaction with 2 steps

2: SOCl₂ / pyridine / 1,2-dichloro-ethane

With thionyl chloride; pyridine; In 1,2-dichloro-ethane;

Reference yield:

chlorocarbonic acid-(4-chloro-but-2-ynyl ester) (68505-82-8) + 3-chloro-aniline (108-42-9) → barban (101-27-9)

Guidance literature:

In 1,2-dichloro-ethane;

upstream raw materials:

(3-chloro-phenyl)-carbamic acid-(4-hydroxy-but-2-ynyl ester)

chlorocarbonic acid-(4-chloro-but-2-ynyl ester)

3-chloro-aniline

m-chlorophenyl isocyanate

Downstream raw materials:

(3-chloro-phenyl)-carbamic acid-(4-iodo-but-2-ynyl ester)

Chloromethyl-(3-chloro-phenyl)-carbamic acid 4-chloro-but-2-ynyl ester

Acetyl-(3-chloro-phenyl)-carbamic acid 4-chloro-but-2-ynyl ester

4-(diethylamino)-2-butynyl N-(3-chlorophenyl)carbamate

Refernces

A six-coordinated cationic ruthenium carbyne complex with liable pyridine ligands: Synthesis, structure, catalytic investigation, and DFT study on initiation mechanism

10.1016/j.tet.2014.05.060

The study focuses on the synthesis, structure, and catalytic investigation of a novel six-coordinated cationic ruthenium carbyne complex with labile pyridine ligands. The complex was prepared through the oxidation of a ruthenium-based complex with iodine and demonstrated moderate to good catalytic activity for ring-closing metathesis reactions. Notably, it did not produce any double bond isomerization by-products at elevated temperatures. The researchers proposed a mechanism involving the in situ conversion of the ruthenium carbyne to a carbene through the addition of an iodide to the carbyne carbon and supported this with Density Functional Theory (DFT) calculations. The study also compared the performance of this complex with other known catalysts, highlighting its unique feature of lacking olefin isomerization tendencies under harsh conditions, which is a common issue with many ruthenium carbene catalysts.

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