Benfluralin
  • CAS Number 1861-40-1
  • Catalog Number io-1780
  • Classification Amines
  • Molecular Weight 335.2800
  • SMILES CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
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Benfluralin is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.

1 benfluralin
2 Bethrodine
3 Balan
4 BENEFIN
5 Benfluraline
Molecular Formula C13H16F3N3O4
Canonical SMILES CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric SMILES CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Molecular Weight 335.2800
InChIKey SMDHCQAYESWHAE-UHFFFAOYSA-N
InChI InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
XLogP 5.3000
ExactMass 335.1093
MonoisotopicMass 335.1093
TPSA 94.9000
Complexity 398.0000
Charge 0.0000
HBondDonorCount 0
HBondAcceptorCount 8
RotatableBondCount 5
HeavyAtomCount 23
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 25450
PatentFamilyCount 6693
LiteratureCount 261