2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

• ChemBase编号: 128392
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: CCc1cccc(c1N(C(C)COC)C(=O)CCl)C
• Canonical SMILES: COCC(N(c1c(C)cccc1CC)C(=O)CCl)C
• InChI: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
• InChIKey: WVQBLGZPHOPPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: pennant
• 别名: 异丙甲草胺 溶液; 2-氯-N-(2-乙基-6-甲苯基)-N-(-2-甲氧基-1-甲基乙基)乙酰胺; 异丙甲草胺; Dual; Pimagral; Bicel; CGA-24705, Pennant.; Metolachlor; Metolachlor solution; 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(-2-methoxy-1-methylethyl)acetamide; Metolachlor; 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide; N-(1-Methyl-2-methoxyethyl)-N-chloroacetyl-2-ethyl-6-methylaniline; CGA 24705; Codal; Dual 720EC; Dual 960 EC; Dual II; Dual Magnum; Dual Triple; Jindual; Metetilachlor; Metoken; Pennant; Yibingjiacaoan

登记号

• CAS号: 51218-45-2
• EC号: 257-060-8; 200-835-2
• MDL号: MFCD00055293
• Beilstein号: 8396147
• PubChem SID: 162222699
• PubChem CID: 4169
• Chemspider ID: 4025
• KEGG ID: C10953
• 维基百科标题: Metolachlor

理论计算性质

• Acid pKa: 16.750046
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.453377
• LogD (pH = 7.4): 3.453377
• Log P: 3.453377
• 摩尔折射率: 78.9358 cm^3
• 极化性: 30.458733 Å^3
• 极化表面积: 29.54 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: 530 ppm at 20 °C in water; Chloroform; Methanol
• 外观: Off-white to colorless liquid; Pale Yellow Oil
• 沸点: 100 °C at 0.001 mmHg
• 闪点: 2 °C; 35.6 °F
• 折射率: n20/D 1.526-1.529

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• RTECS编号: AN3430000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 43
• 安全公开号: 16-36/37; 36/37
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332; H317-H330
• GHS警示性声明: P210-P280-P305 + P351 + P338; P260-P280-P284-P310
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1648 3/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 100 mg
• 适用性: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H22ClNO2

详细说明

Sigma Aldrich - 36163

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

Sigma Aldrich - 45883

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

Toronto Research Chemicals - M338700

A selective pre-emergence herbicide.

参考文献

• McGahen, L.L., et al.: J. Agric. Food Chem., 26, 414 (1978)
• Chesters, G., et al.: Rev. Environ. Contam. Toxicol.,110, 1 (1978)