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Butralin (Standard)

CAT: 0804-HY-121331RSize: 1 EachDry Ice: NoHazardous: No
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Description
Butralin (Standard) is the analytical standard of Butralin. This product is intended for research and analytical applications. Butralin is a widely used dinitroaniline herbicide[1].
CAS Number
33629-47-9
UNSPSC
12352005
Target
Herbicide; Reference Standards
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/butralin-standard.html
Smiles
O=[N+]([O-])C1=C(C([N+]([O-])=O)=CC(C(C)(C)C)=C1)NC(CC)C
Molecular Formula
C14H21N3O4
Molecular Weight
295.33
References & Citations
[1]Xu X, et al. Gold-based strip sensor for the rapid and sensitive detection of butralin in tomatoes and peppers. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2022 Jul;39 (7) :1255-1264.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Butralin

Butralin is a C-nitro compound.

CAS Number33629-47-9
PubChem CID36565
IUPAC NameN-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
Molecular FormulaC14H21N3O4
Molecular Weight295.33
XLogP5.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity359
SMILES
CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
InChIKey
SPNQRCTZKIBOAX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butralin
CAS: 33629-47-9
CID: 36565
Formula: C14H21N3O4
MW: 295.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.33
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass295.15320616
Monoisotopic Mass295.15320616
Topological Polar Surface Area104 Ų
Heavy Atom Count21
Formal Charge0
Complexity359
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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