3-chloro-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 126720
• 分子式: C14H16ClO5PS
• 平均质量: 362.765601
• 单一同位素质量: 362.01445892
• SMILES: S=P(OCC)(OCC)Oc1ccc2c(oc(=O)c(Cl)c2C)c1
• Canonical SMILES: CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC
• InChI: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
• InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-methyl-2-oxo-2H-chromen-7-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: meldane
• 别名: 香豆磷; 3-Chloro-7-diethoxyphosphinothioyloxy-4-methyl-2-chromenone; Coumafos, Meldane, Asunthol, Azunthol, Muscatox, Agridip, Asuntol, Meldone, Resitox, Baymix; Coumaphos; Coumaphos

登记号

• CAS号: 56-72-4
• EC号: 200-285-3
• MDL号: MFCD00041820
• Beilstein号: 327083
• PubChem SID: 24868876; 162221048
• PubChem CID: 2871
• CHEBI ID: 3903
• ATC码: QP53AF08
• CHEMBL: 251680
• Chemspider ID: 2768
• KEGG ID: D07750
• 美国药典/FDA物质标识码: L08SZ5Z5JC
• 维基百科标题: Coumaphos

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1455164
• LogD (pH = 7.4): 4.1455164
• Log P: 4.1455164
• 摩尔折射率: 89.9284 cm^3
• 极化性: 35.55308 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Tan Solid
• 熔点: 95-97°C
• 闪点: 100 °C; 212 °F

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• RTECS编号: GN6300000
• 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: 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): 2
• 危险公开号: 21-28-50/53
• 安全公开号: 28-36/37-45-60-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H300-H312-H410
• GHS警示性声明: P264-P273-P280-P301 + P310-P501
• 个人保护装置: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H16ClO5PS

详细说明

Sigma Aldrich - 45403

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 45403.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C745300

Insecticide, nematocide.

参考文献

• Krueger, et al.: J. Agric. Food Chem., 7, 183 (1959)
• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1959)