Intermediate of API

98730-04-2

  • Product Name：Benoxacor
  • Molecular Formula：C11H11Cl2NO2
  • Specifications：99%
  • Molecular Weight：260.12
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Product Details;

CasNo： 98730-04-2

Molecular Formula： C11H11Cl2NO2

Appearance： transparent oil liquid

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  • Molecular Formula:C11H11Cl2NO2
  • Molecular Weight:260.12
  • 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 

Benoxacor(Cas 98730-04-2) Usage

Uses

 Benoxacor, a chiral herbicide safener for S-metolachlor, has been detected in streams. The application of benoxacor alongside the herbicide promotes rapid in vivo transformation of the herbicide to less toxic metabolites within cereal crops, but not weed species, thus protecting the target crop from herbicidal damage.

Flammability and Explosibility

Nonflammable

Metabolic pathway

In cell suspension cultures of corn (Zea mays) with 14C-benoxacor, benoxacor is rapidly metabolized to six detectable metabolites within 0.5 h. Twelve metabolites are detected in extracts from the treated cells for 24 h. Of the three predominant metabolites present, two metabolites are the catabolic formylcarboxamide and carboxycarboxamide derivatives of benoxacor. The third one is the mono glutathione conjugate of benoxacor. This metabolite consists of a single glutathione molecule linked via the cysteinyl sulfhydryl group to the N-dichloroacetyl a- carbon of benoxacor. A catabolic a-hydroxyacetamide derivative is detected as well as its amino acid conjugates either containing glutathione residue or presumably derived from the glutathione residue. A disaccharide conjugate is identified as S-(O-diglycoside)glutathione conjugate.

InChI:InChI=1/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3

98730-04-2 Relevant articles

Developmental toxicity and transcriptome analysis of zebrafish (Danio rerio) embryos following exposure to chiral herbicide safener benoxacor

Sihong Liu a b, Xile Deng a, Lianyang Bai a b

Science of The Total Environment Volume 761, 20 March 2021, 143273

Results showed that benoxacor had negative effects on hatchability, malformations, and mortality. Compared to either individual enantiomer, embryos exposed to Rac-benoxacor had higher acute and developmental toxicities, glutathione S-transferase (GST) and glutathione peroxidase (GPx) enzyme activities, and nrf 2 expression levels.

Synthesis, crystal structure and biological activity of ndichloroacetyl- 3,4-dihydro-3-methyl-2h-1,4-benzoxazines

Fu, Ying,Wang, Jiao,Zhao, Qing-Shan,Wang, Xin-Ming,Xing, Zhi-Yong,Ye, Fei

, p. 41 - 46 (2019/01/21)

A three-step sequence was developed for ...

Purification and characterization of a glutathione S-transferase from benoxacor-treated maize (Zea mays)

GP Irzyk, EP Fuerst

, Plant Physiology, Volume 102, Issue 3, July 1993, Pages 803–810

A glutathione S-transferase (GST) isozyme from maize (Zea mays Pioneer hybrid 3906) treated with the dichloroacetamide herbicide safener benoxacor (CGA-154281) was purified to homogeneity and partially characterized.

Benoxacor is enantioselectively metabolized by microsomes and cytosol from the human liver

Derek Simonsen a b c, Jacob Heffelfinger a, David M. Cwiertny c d e, Hans-Joachim Lehmler a b c

, Emerging Contaminants Volume 9, Issue 1, March 2023, 100198

Here we investigate the enantioselective metabolism of benoxacor in human subcellular fractions. Our results indicate that human hepatic microsomal and cytosolic enzymes enantioselectively metabolize benoxacor, a fact that needs to be considered when investigating human exposures and toxicities of benoxacor.

98730-04-2 Process route

dichloroacethyl chloride
79-36-7

dichloroacethyl chloride

(RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine
32329-20-7,113708-92-2

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

4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine
98730-04-2

4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine

Conditions
Conditions Yield
In 5,5-dimethyl-1,3-cyclohexadiene; for 1.5h; Solvent; Reflux; Large scale;
96.9%
With phosphoric acid; sodium hydroxide; In water; toluene; at 40 - 80 ℃; for 2.5h; pH=2 - 3; Industry scale;
91%
With sodium carbonate; In benzene; at 20 ℃; for 2h;
66%
With sodium carbonate; In di-isopropyl ether; water; ethyl acetate; benzene;
 
1-(2-nitrophenoxy)-propan-2-one
5330-66-5

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

4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine
98730-04-2

4-dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine

Conditions
Conditions Yield
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;
 

98730-04-2 Upstream products

  • 79-36-7
    79-36-7

    dichloroacethyl chloride

  • 32329-20-7
    32329-20-7

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

  • 5330-66-5
    5330-66-5

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

  • 88-75-5
    88-75-5

    2-hydroxynitrobenzene

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