N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

• ChemBase ID: 126060
• Molecular Formular: C13H16F3N3O4
• Molecular Mass: 335.2790496
• Monoisotopic Mass: 335.10929067
• SMILES: [O-][N+](=O)c1cc(cc([N+](=O)[O-])c1N(CCCC)CC)C(F)(F)F
• Canonical SMILES: CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC
• 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
• InChIKey: SMDHCQAYESWHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: benfluralin
• Synonyms: 2,6-Dinitro-4-trifluoromethyl-N-n-butyl-N-ethylaniline; 4-Trifluoromethyl-2,6-dinitro-N-ethyl-N-butylaniline; Balan; Balfin; Banafine; Benafine; Benalan; Benefex; Benefine; Benephin; Benfluralin; Bethrodine; Bhulan; Binnell; Bonalan; Carpidor; EL 110; Emblem; Flubalex; N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine; N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline; N-Butyl-N-ethyl-4-trifluoromethyl-2,6-trinitroaniline; N-Butyl-N-ethyl-α,α,α-trifluoro-2,6-dinitro-p-toluidine; N-Ethyl-N-butyl-2,6-dinitro-4-trifluoromethylaniline; Pel-Tech; Quilan; α,α,α,Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine; Benfluralin; N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline; Benefin; Benfluraline; α,α,α-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine; Benfluralin; 氟草胺; N-丁基-2,6-二硝基-N-乙基-4-三氟甲苯胺

Database IDs

• CAS Number: 1861-40-1
• EC Number: 217-465-2
• MDL Number: MFCD00078630
• Beilstein Number: 2821329
• PubChem SID: 24899212; 162220401; 24868796
• PubChem CID: 2319
• Chemspider ID: 2229
• Unique Ingredient Identifier: 28224BUY6R
• Wikipedia Title: Benfluralin

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5198135
• LogD (pH = 7.4): 4.5198135
• Log P: 4.5198135
• Molar Refractivity: 79.7319 cm^3
• Polarizability: 27.65634 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 mg/L in water
• Apperance: Orange crystalline solid
• Melting Point: 65.0 - 65.5°C
• Boiling Point: 121 - 122°C (at 0.6 mbar)

Safety Information

• RTECS: XU4550000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 22-24/25-60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C13H16F3N3O4

DETAILS

Sigma Aldrich - 45337

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - B120100

A dinitroanilie heribicide used for the control of a wide range annual grass and broadleaf weeds in crops such as groundnuts, tobacco, lettuce, turf, alfalfa, clover, watermelons and sweet melons.

REFERENCES

• Bradley, M.R. et al.: Exp. Horticult., 29, 35 (1977)
• Harvey, R.G. et al.: Weed Sci., 25, 256 (1977)
• Grichar, W.J. et al.: Peanut Sci., 20, 126 (1977)