5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile

• ChemBase编号: 127424
• 分子式: C12H4Cl2F6N4OS
• 平均质量: 437.1477792
• 单一同位素质量: 435.93870645
• SMILES: FC(F)(F)S(=O)c1c(C#N)nn(c2c(Cl)cc(cc2Cl)C(F)(F)F)c1N
• Canonical SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
• InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile
• IUPAC传统名: fipronil
• 别名: 氟虫腈/锐劲特; 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile; (+/-)-Fipronil; 1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-amino-4-(trifluoromethylsulfinyl)pyrazole; Frontline Spot-on; Frontline Spray; Frontline Top Spot; Goliath gel; Granedo MC; Grenade MC; Maxforce FC; Maxforce FC Select Roach Killer Bait Gel; Over'n Out; Regent; Regent TS; Termidor 80WG; TopChoice; Fipronil; Fluocyanobenpyrazole; Termidor; Fipronil; Fipronil

登记号

• CAS号: 120068-37-3
• EC号: 424-610-5
• MDL号: MFCD00867812
• Beilstein号: 8090115
• PubChem SID: 24870190; 162221745
• PubChem CID: 3352
• CHEBI ID: 5063
• ATC码: QP53AX15
• CHEMBL: 101326
• Chemspider ID: 3235
• KEGG ID: D01042
• 美国药典/FDA物质标识码: QGH063955F
• 维基百科标题: Fipronil

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4891367
• LogD (pH = 7.4): 4.489139
• Log P: 4.489139
• 摩尔折射率: 83.6635 cm^3
• 极化性: 30.806074 Å^3
• 极化表面积: 84.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White SOlid
• 熔点: 196-201 °C; 200.5 °C; 202-204°C
• 密度: 1.477-1.626 g/cm3

安全信息

• 保存条件: Refrigerator
• RTECS编号: UQ4430250
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 23/24/25-48/25-50/53
• 安全公开号: 28-36/37-45-60-61
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331-H372-H410
• GHS警示性声明: P261-P273-P280-P301 + P310-P311-P501
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H4Cl2F6N4OS

详细说明

Sigma Aldrich - 46451

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

Toronto Research Chemicals - F342200

A broad spectrum insecticide which actively disrupts the CNS of contacted insects by blocking the passage of chloride ions through GABA receptors.

参考文献

• Ling, S., et al.: App. Entomol. Zool., 44, 543 (2009)
• Li, X., et al.: Environ. Toxicol. Chem., 29, 127 (2009)
• Savant, R., et al.: J. Agric. Food Chem., 58, 1447 (2009)