ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 126948
• 分子式: C12H21N2O3PS
• 平均质量: 304.345501
• 单一同位素质量: 304.10105017
• SMILES: S=P(OCC)(OCC)Oc1nc(nc(c1)C)C(C)C
• Canonical SMILES: CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
• InChI: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: optimizer
• 别名: 地亚农; 二嗪磷; 二嗪磷 溶液; Diethoxy-[(2-isopropyl-6-methyl-4-pyrimidinyl)oxy]-thioxophosphorane; Diazinon; O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate; NSC 8938; Oleodiazinon; Phosphorothioc Acid O,O-Diethyl O-[6-Methyl-2-(1-methylethyl)-4-pyrimidinyl] Ester; Dimpylate; Diazinon; Diazinon solution; 250MG - Diazinon

登记号

• CAS号: 333-41-5
• EC号: 206-373-8
• MDL号: MFCD00036204
• Beilstein号: 273790
• PubChem SID: 24869460; 24868562; 24872540; 24899305; 162221274
• PubChem CID: 3017
• CHEBI ID: 34682
• CHEMBL: 388560
• Chemspider ID: 2909
• KEGG ID: D07856
• 美国药典/FDA物质标识码: YUS1M1Q929
• 维基百科标题: Diazinon

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1715717
• LogD (pH = 7.4): 4.1917973
• Log P: 4.1920614
• 摩尔折射率: 80.7596 cm^3
• 极化性: 31.880722 Å^3
• 极化表面积: 53.47 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: 40 mg/L at 25 °C in water
• 外观: Colorless to dark brown liquid
• 闪点: 104 °C; 2 °C; 219.2 °F; 35.6 °F
• 密度: 1.116-1.118 g/cm^3 at 20 °C
• 分配系数: 3.81 (octanol/water)

安全信息

• RTECS编号: TF3325000
• 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; 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; 3
• 危险公开号: 11-20/21/22-36-51/53; 22-50/53
• 安全公开号: 16-26-36/37-61; 24/25-60-61
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302-H312-H319-H332-H411; H302-H410
• GHS警示性声明: P210-P273-P280-P305 + P351 + P338; 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 1648 3/PG 2; UN 2810 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; certified reference material; PESTANAL®, analytical standard; TraceCERT®
• 包装: ampule of 1000 mg
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H21N2O3PS

详细说明

Sigma Aldrich - 45842

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

Sigma Aldrich - 68486

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 45428

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

Toronto Research Chemicals - D416880

A cholinesterase inhibitor; a nonsystemic organophosphate insecticide.

参考文献

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)