Benoxacor

Base Information

• Chemical Name: Benoxacor
• CAS No.: 98730-04-2
• Molecular Formula: C11H11Cl2NO2
• Molecular Weight: 260.12
• Hs Code.: 29349990
• European Community (EC) Number: 619-372-6
• UNII: UAI2652GEV
• DSSTox Substance ID: DTXSID3029572
• Nikkaji Number: J438.573J
• Wikidata: Q2929874
• Metabolomics Workbench ID: 67791
• ChEMBL ID: CHEMBL2269059
• Mol file: 98730-04-2.mol

Synonyms:4-(dichloroacetyl)-3,4-dihydro-3-methyl-2H-1,4-benzoxazine;benoxacor;CGA 154281;CGA-154281

Chemical Property of Benoxacor

Chemical Property:

• Appearance/Colour: transparent oil liquid
• Vapor Pressure: 6.78E-07mmHg at 25°C
• Melting Point: 105-107°
• Refractive Index: 1.562
• Boiling Point: 408.9 °C at 760 mmHg
• PKA: 1.20±0.40(Predicted)
• Flash Point: 201.1 °C
• PSA: 29.54000
• Density: 1.349 g/cm³
• LogP: 2.66920
• Storage Temp.: 0-6°C
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: 38mg/L at 25℃
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 259.0166840
• Heavy Atom Count: 16
• Complexity: 273

Purity/Quality:

98% indrustry grade, ^*data from raw suppliers

Benoxacor ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl
• Uses: Benoxacor is a herbicide used as a part of pesticidal compositions.

Technology Process of Benoxacor

There total 3 articles about Benoxacor 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: 96.9%

dichloroacethyl chloride (79-36-7) + (RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine (32329-20-7,113708-92-2) → 4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine (98730-04-2)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; for 1.5h; Solvent; Reflux; Large scale;

Reference yield:

1-(2-nitrophenoxy)-propan-2-one (5330-66-5) → 4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine (98730-04-2)

Guidance literature:

Multi-step reaction with 2 steps

1: platinum on activated charcoal; hydrogen / toluene; isopropyl alcohol / 10 h / 60 °C / 11251.1 Torr

2: sodium carbonate / benzene / 2 h / 20 °C

With platinum on activated charcoal; hydrogen; sodium carbonate; In isopropyl alcohol; toluene; benzene;

Reference yield:

2-hydroxynitrobenzene (88-75-5,78813-12-4) → 4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine (98730-04-2)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate; potassium iodide / acetone / 55 °C

2: platinum on activated charcoal; hydrogen / toluene; isopropyl alcohol / 10 h / 60 °C / 11251.1 Torr

3: sodium carbonate / benzene / 2 h / 20 °C

With platinum on activated charcoal; hydrogen; sodium carbonate; potassium carbonate; potassium iodide; In isopropyl alcohol; acetone; toluene; benzene;

upstream raw materials:

dichloroacethyl chloride

(RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine

1-(2-nitrophenoxy)-propan-2-one

2-hydroxynitrobenzene

Refernces

• 1、 Fu, Ying,Wang, Jiao,Zhao, Qing-Shan,Wang, Xin-Ming,Xing, Zhi-Yong,Ye, Fei. "Synthesis, crystal structure and biological activity of ndichloroacetyl- 3,4-dihydro-3-methyl-2h-1,4-benzoxazines". . p. 41 - 46. Retrieved 2019/01/21.
• 2、 -. "Composition for the protection of cultivated plants against the phytotoxic action of herbicides". . . Retrieved 2008/06/13.