Prochloraz Metabolite BTS 40348
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| Category | Others |
| Catalog number | BBF-04105 |
| CAS | 67747-01-7 |
| Molecular Weight | 282.59 |
| Molecular Formula | C11H14Cl3NO |
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Description
A metabolite of pretilachlor.
Specification
| Synonyms | N-Propyl-N-[2-(2,4,6-tri-chloro phenoxy)ethyl]-amine |
| Storage | Store at -20°C, Under Inert Atmosphere |
| IUPAC Name | N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine |
| Canonical SMILES | CCCNCCOC1=C(C=C(C=C1Cl)Cl)Cl |
| InChI | InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 |
| InChI Key | CLFQSOIBYICELN-UHFFFAOYSA-N |
Properties
| Appearance | Beige to Brown Oil |
| Boiling Point | 361.1°C at 760 mmHg |
| Density | 1.26 g/ml |
| Solubility | Soluble in Chloroform, Methanol |
Reference Reading
1. Synthesis and Structural Characterization of a Ubiquitous Transformation Product (BTS 40348) of Fungicide Prochloraz
Rubén Casas, Pilar G Rodríguez-Ortega, Bienvenida Gilbert-López, Antonio Marchal-Ingrain J Agric Food Chem . 2019 Aug 7;67(31):8641-8648. doi: 10.1021/acs.jafc.9b02305.
Prochloraz is a widely used imidazole fungicide that has to be analyzed together with its metabolites or transformation products for food safety monitoring purposes in the European Union. Although the focus in food of plant origin has been set on metabolites BTS 44595 and BTS 44596, we consider relevant the study of BTS 40348 metabolite, too, because it has been detected in both raw and processed foods based on citrus fruits in the EU. Metabolite BTS 40348 should be monitored in surface water due to its ecotoxicological effects. In this work, the synthesis and structural characterization of BTS 40348 metabolite of fungicide prochloraz is presented, because the structure is closely related to the chemistry and biological activity of the substance. Characterization using13C and1H NMR, infrared (IR), and Raman spectroscopy is detailed, together with confirmation by electrospray mass spectrometry analysis.
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Bio Calculators
* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2
* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O √ c22h30n40 ╳
