methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite

• ChemBase编号: 127401
• 分子式: C9H12NO5PS
• 平均质量: 277.234041
• 单一同位素质量: 277.01738012
• SMILES: S=P(Oc1cc(c(cc1)[N+](=O)[O-])C)(OC)OC
• Canonical SMILES: COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
• InChIKey: ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite
• IUPAC传统名: fenitrothion
• 别名: 杀螟硫磷; 杀螟硫磷 溶液; Phosphorothioic Acid O,O-Dimethyl O-(3-methyl-4-nitrophenyl) Ester; Oleometathion; Oleosumifene; Ovadofos; Owadofos; Owadophos; Phenitrothion; S 112A; S 5660; Sumi Oil; Sumifene; Sumigran; Sumithion; Sumithion 20F; Sumithion 20MC; Sumithion 50EC; Sumithion Super; Sumithion Super 1000EC; Super Sumithion; Tionfos 50 LE; Verthion; ? Dimethoxy-(3-methyl-4-nitrophenoxy)thioxophosphorane; O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate; Fenitrothion; Fenitrothion; Fenitrothion solution

登记号

• CAS号: 122-14-5
• EC号: 204-524-2
• MDL号: MFCD00055407
• Beilstein号: 8983553
• PubChem SID: 24899272; 24869476; 24867920; 162221722; 24868985
• PubChem CID: 31200
• CHEBI ID: 34757
• CHEMBL: 347698
• Chemspider ID: 28941
• KEGG ID: C14442
• 美国药典/FDA物质标识码: W8M4X3Y7ZY
• 维基百科标题: Fenitrothion

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.115012
• LogD (pH = 7.4): 3.115012
• Log P: 3.115012
• 摩尔折射率: 68.2332 cm^3
• 极化性: 26.467316 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 38.0 mg/L at 25 °C in water; Readily soluble in dichloromethane, 2-propanol, toluene, hardly soluble in n-hexane.
• 外观: Yellow-brown liquid
• 熔点: 3.4 °C
• 沸点: 118 °C at 0.05 mm Hg
• 闪点: -.4 °F; >100 °C; >212 °F; -18 °C
• 密度: 1.3227 g/cm^3
• 分配系数: 3.30 (octanol/water)

安全信息

• RTECS编号: TG0350000
• 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: 1145; 2810; 3278
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 1; 2
• 危险公开号: 11-38-50/53-65-67; 22-50/53
• 安全公开号: 16-61-62; 60-61
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• 半数致死量: Rat, oral 500 mg/kgMouse (female), oral 1416 mg/kg
• GHS危险声明: H225-H304-H315-H336-H410; H302-H410
• GHS警示性声明: P210-P261-P273-P301 + P310-P331-P501; P273-P501
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 2810 6.1/PG 1; UN 3278 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in cyclohexane
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 250 mg
• Empirical Formula (Hill Notation): C9H12NO5PS

详细说明

Sigma Aldrich - 45487

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

Sigma Aldrich - 45854

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

Toronto Research Chemicals - F247850

Insecticide.

参考文献

• Nishizawa, Y., et al.: Agric. Biol. Chem., 25, 605 (1961)