2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

• ChemBase编号: 94236
• 分子式: C13H16F3N3O4
• 平均质量: 335.2790496
• 单一同位素质量: 335.10929067
• SMILES: N(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])(CCC)CCC
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC
• 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
• InChIKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
• IUPAC传统名: tristar; 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
• 别名: 2,6-二硝基-N,N-二丙基-4-三氟甲基苯胺; 氟乐灵; 氟乐灵 溶液; 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline; Trifluralin; Trifluralin solution; 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; Trifluralin; Agreflan; Agriflan 24; Olitref; Treflan; Trigard; Tristar; 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine; α,α,α-Trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine; 2,6-Dinitro-4-(trifluoromethyl)-N,N-dipropylaniline; 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; Agriflan; Bayonet; Biobarrier; Brassix; Elancolan; L 36352; Nitran; Tefralin; Trefanocide; Trifloran; Triflurex; Triflurom; Triflurotox; Trifsan; Trilan; Zeltoxone

登记号

• CAS号: 1582-09-8
• EC号: 216-428-8; 200-835-2
• MDL号: MFCD00055241
• Beilstein号: 1893555
• PubChem SID: 162080891; 24869268; 24899216; 24869513; 24867686
• PubChem CID: 5569
• CHEMBL: 31970
• Chemspider ID: 5368
• KEGG ID: C14343
• 美国药典/FDA物质标识码: C8BX46QL7K
• 维基百科标题: Trifluralin

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.597767
• LogD (pH = 7.4): 4.5977674
• Log P: 4.5977674
• 摩尔折射率: 79.6549 cm^3
• 极化性: 27.656332 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: 0.0024 g/100 mL in water
• 外观: Yellow crystals
• 熔点: 46-47 °C
• 沸点: 139-140 °C (@ 4.2 mmHg)
• 闪点: 100 °C; 2 °C; 212 °F; 35.6 °F
• 疏水性(logP): 5.323

安全信息

• RTECS编号: XU9275000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2811
• 德国WGK号: 2
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-20/21/22-36; 40-43-50/53
• 安全公开号: 16-36/37; 36/37-46-60-61
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• 半数致死量: 500 mg/kg (rat, oral)
• GHS危险声明: H225-H302-H312-H319-H332; H317-H351-H410
• GHS警示性声明: P210-P280-P305 + P351 + P338; P273-P280-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 生物活性机理: Reported to bind specifically to Leishmania tubulin; Reported to inhibit selectively differentiation of Leishmania mexicana amazonensis in-vitro; Selective inhibitor of proliferation of Leishmania mexicana amazonensis in-vitro

产品相关信息

• 纯度: 95%
• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 1000 mg; ampule of 250 mg
• 适用性: suitable for 627 per US EPA
• 应用领域: Selective preemergent herbicide
• Empirical Formula (Hill Notation): C13H16F3N3O4

详细说明

Sigma Aldrich - 32061

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45913

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T793550

Pre-emergence herbicide used for grass control in crops.

参考文献

• Goldenthal, et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Robens, J.F., et al.: Vet. Hum. Toxicol., 22, 328 (1971)
• U.S. Pat., 1962, 3 257 190; CA, 65, 13606f
• Dolan, J.W. et al., Anal. Chem., 1977, 49, 326, (hplc)
• Droppa, M. et al., Z. Naturforsch., C, 1981, 36, 853, (activity)
• Erkog, F.U. et al., J. Agric. Food Chem., 1985, 33, 1061, (metab)
• Dangerous Prop. Ind. Mater. Rep., 1990, 10, 74, (rev, tox)
• Pesticide Manual, 9th edn., 1991, No. 12120
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A412
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DUV600