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Hydroxy Chlorothalonil

CAT: 1459-CS-O-07615Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-O-07615Size:1 Each
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Description
Hydroxy Chlorothalonil is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Chlorothalonil. The product is supplied by Clearsynth under CAT No. CS-O-07615. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Metabolite of Chlorothalonil
CAS Number
28343-61-5
Synonyms
Hydroxy Chlorothalonil
Molecular Formula
C 8 HCl 3 N 2 O
Molecular Weight
247.46
Additionnal Information
Hydroxy Chlorothalonil is supplied with detailed characterization data compliant with regulatory guideline. Hydroxy Chlorothalonil can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Chlorothalonil.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Metabolite of Chlorothalonil
HSN Code
38229010
Hazard Compound
Refer MSDS for accurate information.

Chemical Information

4-Hydroxy-2,5,6-trichloroisophthalonitrile

4-hydroxychlorothalonil is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It is functionally related to an isophthalonitrile. It is a conjugate acid of a 4-hydroxychlorothalonil(1-).

CAS Number28343-61-5
PubChem CID34217
IUPAC Name2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile
Molecular FormulaC8HCl3N2O
Molecular Weight247.5
XLogP2.5
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity317
SMILES
C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O
InChI
InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H
InChIKey
MDQKYGOECVSPIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-2,5,6-trichloroisophthalonitrile
CAS: 28343-61-5
CID: 34217
Formula: C8HCl3N2O
MW: 247.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass245.915446
Monoisotopic Mass245.915446
Topological Polar Surface Area67.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity317
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
sc-490015Hydroxy Chlorothalonil
581176Chlorothalonil
HY-N6625SChlorothalonil-13C2
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C135672Chlorothalonil-13C215N2
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