[ethoxy(4-methanesulfonyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine

• ChemBase编号: 157984
• 分子式: C13H22NO5PS
• 平均质量: 335.356241
• 单一同位素质量: 335.09563044
• SMILES: CCOP(=O)(NC(C)C)Oc1ccc(c(c1)C)S(=O)(=O)C
• Canonical SMILES: CCOP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C
• InChI: InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
• InChIKey: LVNYJXIBJFXIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [ethoxy(4-methanesulfonyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine
• IUPAC传统名: [ethoxy(4-methanesulfonyl-3-methylphenoxy)phosphoryl](isopropyl)amine
• 别名: 苯线磷砜; Fenamiphos-sulfone; N-(1-Methylethyl)phosphoramidic Acid Ethyl 3-Methyl-4-(methylsulfonyl)phenyl Ester; Isopropylphosphoramidic Acid Ethyl 4-(Methylsulfonyl)-m-tolyl Ester; BAY 68138 Sulfone; O-Ethyl O-[4-(Methylsulfonyl)-m-tolyl]isopropylphosphoramidate; Fenamiphos Sulfone

登记号

• CAS号: 31972-44-8
• MDL号: MFCD00155398
• Beilstein号: 2395109
• PubChem SID: 24870018; 162252120
• PubChem CID: 36028

理论计算性质

• Acid pKa: 10.538292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5264935
• LogD (pH = 7.4): 1.5262173
• Log P: 1.526497
• 摩尔折射率: 82.787 cm^3
• 极化性: 33.144485 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 84-86°C
• 闪点: >176 °F; >80 °C; 176 °F; 80 °C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 3464
• 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): 1
• 危险公开号: 28; 28-50/53
• 安全公开号: 22-28.1-36/37-45-60-61; 22-28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3464 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 级别: PESTANAL®, analytical standard
• 包装: ampule of 100 mg
• Empirical Formula (Hill Notation): C13H22NO5PS

详细说明

Sigma Aldrich - 46292

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

Toronto Research Chemicals - F245710

A toxic metabolite of Fenamiphos, a pesticide in fruits and vegetables.

参考文献

• Schenck, F., et al.: Bull. Environ. Contam. Toxicol., 73, 24 (2004)
• Okihashi, M., et al.: J. Pestic. Sci., 30, 368 (2004)
• Lopez, M., et al.: J. Agric. Food Chem., 56, 1553 (2004)