dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate

• ChemBase编号: 126897
• 分子式: C6H15O3PS2
• 平均质量: 230.285261
• 单一同位素质量: 230.02002297
• SMILES: O=P(OC)(SCCSCC)OC
• Canonical SMILES: CCSCCSP(=O)(OC)OC
• InChI: InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
• InChIKey: WEBQKRLKWNIYKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate
• IUPAC传统名: demeton-S-methyl
• 别名: S-[2-(乙硫基)乙基] O,O-二甲基硫代磷酸酯; 甲基内吸磷; 内吸磷-S-甲基 溶液; S-(2-乙硫基乙基) O,O-二甲基硫代磷酸酯; 内吸磷-S-甲基; 磺吸磷; 甲基内吸磷 I; 1-(Dimethoxyphosphorylthio)-2-(ethylthio)ethane; S-[2-(Ethylthio)ethyl] O,O-dimethyl phosphorothioate; Demeton-S-methyl; Methyldemetone; Demeton-S-methyl solution; Phosphorothioic Acid S-[2-(Ethylthio)ethyl] O,O-Dimethyl Ester; Metaisoseptox; Metaisosystox; Metasystox 55; Metasystox I; Metasystox J; Methyl Demeton Thioester; Methyl Isosystox; Methylthionodemeton; Thiometon Oxon; Demeton-S-methyl; S-(2-Ethylthioethyl) O,O-dimethyl phosphorothioate; Metasystox I

登记号

• CAS号: 919-86-8
• EC号: 213-052-6
• MDL号: MFCD00055464
• Beilstein号: 1707311
• PubChem SID: 162221223; 24899120
• PubChem CID: 13526
• CHEBI ID: 38624
• Chemspider ID: 12938
• KEGG ID: C18655
• 维基百科标题: Demeton-S-methyl

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.42542
• LogD (pH = 7.4): 1.42542
• Log P: 1.42542
• 摩尔折射率: 56.6318 cm^3
• 极化性: 22.695358 Å^3
• 极化表面积: 35.53 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: 0.33 g/100 ml (20 °C) in water
• 沸点: 118°C
• 闪点: 2 °C; 35.6 °F
• 密度: 1.2 g/cm^3

安全信息

• RTECS编号: TG1750000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2810
• 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): 2
• 危险公开号: 11-20/21/22-36; 24/25-51/53; R24/25 R51/53
• 安全公开号: 16-26-36/37; 28-36/37-45-61; S1/2 S28 S36/37 S45 S61
• GHS危险品标识: GHS02; GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H302 + H312 + H332-H319; H301 + H311-H411
• GHS警示性声明: P210-P280-P305 + P351 + P338; P273-P280-P301 + P310-P312
• 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 1648 3/PG 2; UN 2810 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 50 mg
• Empirical Formula (Hill Notation): C6H15O3PS2

详细说明

Sigma Aldrich - 34234

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

Toronto Research Chemicals - D231370

Colinesterase inhibitor. Used as insecticide.

参考文献

• Edson, E.F., et al.: Pharm. J., 185, 365 (1960)
• Pozo, O., et al.: Anal. Bioanal. Chem., 389, 1765 (1960)
• Mezcua, M., et al.: Anal. Chem., 81, 913 (1960)