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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
Names and Synonyms:
Benfluralin
Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)-
p-Toluidine, N-butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro-
N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine
EL 110
Benefin
Binnell
N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline
N-Butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro-p-toluidine
α,α,α,Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine
Balan
N-Butyl-N-ethyl-4-trifluoromethyl-2,6-trinitroaniline
Benfluralin
N-Ethyl-N-butyl-2,6-dinitro-4-trifluoromethylaniline
Bonalan
Benephin
2,6-Dinitro-4-trifluoromethyl-N-n-butyl-N-ethylaniline
N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline
Flubalex
Bethrodine
Benefex
4-Trifluoromethyl-2,6-dinitro-N-ethyl-N-butylaniline
Quilan
Banafine
Balfin
Benfluraline
Bhulan
Carpidor
Emblem
Pel-Tech
Benalan
Benefine
Benafine
Identifiers:
SMILES:
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
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
Key Properties
Boiling Point
148-149 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
65-66.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.28 g/mol | CAS Common Chemistry |
| 335.28200000000004 g/mol | RDKit | |
| 335.10929065199997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benfluralin | CAS Common Chemistry |
| Boiling Point | 148-149 °C @ Press: 7 Torr | 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 |
| Molar Refractivity | 77.54780000000002 | RDKit |
