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Trifluralin

CAS: 1582-09-8 | C13H16F3N3O4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 1582-09-8
Molecular Formula: C13H16F3N3O4
Molecular Weight: 335.28200000000004 g/mol

Names and Synonyms:

Trifluralin
Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-
p-Toluidine, α,α,α-trifluoro-2,6-dinitro-N,N-dipropyl-
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine
L 36352
Lilly 36,352
2,6-Dinitro-N,N-di-n-propyl-α,α,α-trifluoro-p-toluidine
4-(Di-n-propylamino)-3,5-dinitro-1-(trifluoromethyl)benzene
N,N-Di-n-propyl-2,6-dinitro-4-trifluoromethylaniline
N,N-Dipropyl-4-trifluoromethyl-2,6-dinitroaniline
Treflan
α,α,α-Trifluoro-2,6-dinitro-N,N-di-n-propyl-p-toluidine
α,α,α-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine
Trifluralin
Trifluraline
2,6-Dinitro-4-(trifluoromethyl)-N,N-dipropylaniline
4-(Trifluoromethyl)-2,6-dinitro-N,N-dipropylaniline
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
Agriflan 24
Olitref
Nitran
Elancolan
Trikepin
Agriflan
Trefanocide
Trifloran
N,N-Dipropyl-2,6-dinitro-4-(trifluoromethyl)aniline
Synfloran
Nitran K
Tristar
Super-Treflan
Biobarrier
Triflurom
Triflurotox
Brassix
Treflan 4E
Trifsan
Premerlin
Zeltoxone
Tefralin
Trilan
Trilan (fungicide)
Bayonet
Trilin
Triflurex
(2,6-Dinitro-4-trifluoromethyl-phenyl)-dipropyl-amine

Identifiers:

SMILES:
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 335.28200000000004 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 335.10929065199997 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 23 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 5 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 7 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 89.52 Ų RDKit

Physical Properties

Property Value Source
LogP 4.148200000000004 RDKit
molecular_mass 335.28 g/mol Legacy Database
density 1.36 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Trifluralin None Legacy Database
cas-boiling-point 139-140 °C @ Press: 4.2 Torr None Legacy Database
cas-canonical-smile O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)C(F)(F)F None Legacy Database
cas-density 1.36 g/cm3 @ Temp: 22 °C None Legacy Database
cas-inchi InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3 None Legacy Database
cas-inchi-key InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N None Legacy Database
cas-melting-point 46-47 °C None Legacy Database
cas-name Trifluralin None Legacy Database
wikipedia-name Trifluralin None Legacy Database

Molar

Property Value Source
Molar Refractivity 77.54780000000002 RDKit

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