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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 4.148200000000004 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 77.54780000000002 | RDKit |
