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

• ChemBase编号: 126060
• 分子式: C13H16F3N3O4
• 平均质量: 335.2790496
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC传统名: benfluralin
• 别名: 氟草胺; N-丁基-2,6-二硝基-N-乙基-4-三氟甲苯胺; 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

登记号

• CAS号: 1861-40-1
• EC号: 217-465-2
• MDL号: MFCD00078630
• Beilstein号: 2821329
• PubChem SID: 24868796; 162220401; 24899212
• PubChem CID: 2319
• Chemspider ID: 2229
• 美国药典/FDA物质标识码: 28224BUY6R
• 维基百科标题: Benfluralin

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5198135
• LogD (pH = 7.4): 4.5198135
• Log P: 4.5198135
• 摩尔折射率: 79.7319 cm^3
• 极化性: 27.65634 Å^3
• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 1 mg/L in water
• 外观: Orange crystalline solid
• 熔点: 65.0 - 65.5°C
• 沸点: 121 - 122°C (at 0.6 mbar)

安全信息

• RTECS编号: XU4550000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 50/53
• 安全公开号: 22-24/25-60-61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H410
• GHS警示性声明: P273-P501
• 个人保护装置: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

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

详细说明

Sigma Aldrich - 45337

法律信息
PESTANAL 注册商标 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.

参考文献

• 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)