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Pendimethalin

CAT: 0607-C6572-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0607-C6572-200Size:200 mg
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CAS Number
40487-42-1
Product Name Alternative
3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline
Field of Research
Others
Purity
0.9993
Solubility
≥52.5 mg/mL in DMSO; ≥24.95 mg/mL in EtOH; insoluble in H2O
Smiles
O=[N+](C1=C(NC(CC)CC)C([N+]([O-])=O)=C(C)C(C)=C1)[O-]
Molecular Formula
C13H19N3O4
Molecular Weight
281.31
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Pendimethalin

Pendimethalin is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an agrochemical and an environmental contaminant. It is a C-nitro compound, a substituted aniline and a secondary amino compound.

CAS Number40487-42-1
PubChem CID38479
IUPAC Name3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
Molecular FormulaC13H19N3O4
Molecular Weight281.31
XLogP5.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity349
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
InChIKey
CHIFOSRWCNZCFN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pendimethalin
CAS: 40487-42-1
CID: 38479
Formula: C13H19N3O4
MW: 281.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.31
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass281.13755610
Monoisotopic Mass281.13755610
Topological Polar Surface Area104 Ų
Heavy Atom Count20
Formal Charge0
Complexity349
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
TRC-P221900-1GPendimethalin
HY-B0862SPendimethalin-d5
HY-B0862R-01Pendimethalin (Standard)
S-3230Prowl (Pendimethalin)
TRC-H594060-100MG4-Hydroxymethyl Pendimethalin
GTR19150910Pendimethalin-KLH conj.
GTR19150816Pendimethalin-BSA conj.

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