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Molecule
Benfluralin
CAS: 1861-40-1 · C13H16F3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1861-40-1
- Molecular Formula
- C13H16F3N3O4
- Molecular Mass
- 335.28 g/mol
Identifiers
CAS Registry Number
1861-40-1
SMILES
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
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
Names and Synonyms
- Benfluralin Common Name
- Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)- Synonym
- p-Toluidine, N-butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro- Synonym
- N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine Synonym
- EL 110 Synonym
- Benefin Synonym
- Binnell Synonym
- N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline Synonym
- N-Butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro-p-toluidine Synonym
- α,α,α,Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine Synonym
- Balan Synonym
- N-Butyl-N-ethyl-4-trifluoromethyl-2,6-trinitroaniline Synonym
- Benfluralin Synonym
- N-Ethyl-N-butyl-2,6-dinitro-4-trifluoromethylaniline Synonym
- Bonalan Synonym
- Benephin Synonym
- 2,6-Dinitro-4-trifluoromethyl-N-n-butyl-N-ethylaniline Synonym
- N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline Synonym
- Flubalex Synonym
- Bethrodine Synonym
- Benefex Synonym
- 4-Trifluoromethyl-2,6-dinitro-N-ethyl-N-butylaniline Synonym
- Quilan Synonym
- Banafine Synonym
- Balfin Synonym
- Benfluraline Synonym
- Bhulan Synonym
- Carpidor Synonym
- Emblem Synonym
- Pel-Tech Synonym
- Benalan Synonym
- Benefine Synonym
- Benafine 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benfluralin | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1N(CC)CCCC)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SMDHCQAYESWHAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-66.5 °C | CAS Common Chemistry |
| Name | Benfluralin | 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 | 148-149 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 335.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16F3N3O4.
