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Molecule
2,6-Dinitro-N,N-di-n-propyl-α,α,α-trifluoro-p-toluidine
CAS: 1582-09-8 · C13H16F3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1582-09-8
- Molecular Formula
- C13H16F3N3O4
- Molecular Mass
- 335.28 g/mol
Identifiers
CAS Registry Number
1582-09-8
SMILES
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
ZSDSQXJSNMTJDA-UHFFFAOYSA-N
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
Names and Synonyms
- 2,6-Dinitro-N,N-di-n-propyl-α,α,α-trifluoro-p-toluidine Synonym
- Trifluralin Synonym
- Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)- Synonym
- p-Toluidine, α,α,α-trifluoro-2,6-dinitro-N,N-dipropyl- Synonym
- 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine Synonym
- L 36352 Synonym
- Lilly 36,352 Synonym
- 4-(Di-n-propylamino)-3,5-dinitro-1-(trifluoromethyl)benzene Synonym
- N,N-Di-n-propyl-2,6-dinitro-4-trifluoromethylaniline Synonym
- N,N-Dipropyl-4-trifluoromethyl-2,6-dinitroaniline Synonym
- Treflan Synonym
- α,α,α-Trifluoro-2,6-dinitro-N,N-di-n-propyl-p-toluidine Synonym
- α,α,α-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine Synonym
- Trifluralin Synonym
- Trifluraline Synonym
- 2,6-Dinitro-4-(trifluoromethyl)-N,N-dipropylaniline Synonym
- 4-(Trifluoromethyl)-2,6-dinitro-N,N-dipropylaniline Synonym
- 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline Synonym
- Agriflan 24 Synonym
- Olitref Synonym
- Nitran Synonym
- Elancolan Synonym
- Trikepin Synonym
- Agriflan Synonym
- Trefanocide Synonym
- Trifloran Synonym
- N,N-Dipropyl-2,6-dinitro-4-(trifluoromethyl)aniline Synonym
- Synfloran Synonym
- Nitran K Synonym
- Tristar Synonym
- Super-Treflan Synonym
- Biobarrier Synonym
- Triflurom Synonym
- Triflurotox Synonym
- Brassix Synonym
- Treflan 4E Synonym
- Trifsan Synonym
- Premerlin Synonym
- Zeltoxone Synonym
- Tefralin Synonym
- Trilan Synonym
- Trilan (fungicide) Synonym
- Bayonet Synonym
- Trilin Synonym
- Triflurex Synonym
- (2,6-Dinitro-4-trifluoromethyl-phenyl)-dipropyl-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.28 g/mol | CAS Common Chemistry |
| 335.28200000000004 g/mol | RDKit | |
| 335.282 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluralin | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | Trifluralin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.52 Ų | RDKit |
| LogP | 4.148200000000004 | RDKit |
| 4.1482 | RDKit | |
| Molar Refractivity | 77.54780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 335.10929065199997 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 4.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 335.28 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
