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Pyrazolynate

CAT: 0013-GTR19202551-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19202551-03Size:100 mg
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Description
Pyrazolynate is a herbicide active ingredient employed in agricultural research. Its primary research application involves studying its environmental fate, specifically its hydrolytic degradation to destosyl pyrazolynate (DTP), in both in vitro and field dissipation experiments.
CAS Number
58011-68-0
Smiles
O=C (C1=CC=C (Cl) C=C1Cl) C=2C (=NN (C2OS (=O) (=O) C3=CC=C (C=C3) C) C) C
Molecular Formula
C19H16Cl2N2O4S
Molecular Weight
439.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pyrazolynate

Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, a carotenoid biosynthesis inhibitor, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a dichlorobenzene, a member of pyrazoles, an aromatic ketone and a tosylate ester.

CAS Number58011-68-0
PubChem CID42619
IUPAC Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.3
XLogP3.8
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity663
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C(=NN2C)C)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
InChIKey
ASRAWSBMDXVNLX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyrazolynate
CAS: 58011-68-0
CID: 42619
Formula: C19H16Cl2N2O4S
MW: 439.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.3
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass438.0207836
Monoisotopic Mass438.0207836
Topological Polar Surface Area86.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity663
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

Alternative Products

CatalogName
MBS5772085Pyrazolynate

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