tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate

• ChemBase编号: 157107
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: Cc1c(c(n(n1)C)Oc1ccccc1)/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3
• InChIKey: YYJNOYZRYGDPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[({[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate; tert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate
• IUPAC传统名: tert-butyl 4-[({[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]amino}oxy)methyl]benzoate; fenpyroximate
• 别名: 唑螨酯; Fenpyroximate; 4-[[[[(1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoic Acid 1,1-Dimethylethyl Ester; Fenpyroximate

登记号

• CAS号: 111812-58-9
• MDL号: MFCD00274596
• Beilstein号: 8352707
• PubChem SID: 24869847; 162251244
• PubChem CID: 9576412

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0034046
• LogD (pH = 7.4): 5.0039005
• Log P: 5.0039067
• 摩尔折射率: 130.3785 cm^3
• 极化性: 45.61666 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform
• 外观: White Solid
• 熔点: 98-102°C
• 闪点: 100 °C; 212 °F

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 20-50/53
• 安全公开号: 22-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H319-H332-H400
• GHS警示性声明: P273-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C24H27N3O4

详细说明

Sigma Aldrich - 31684

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

Toronto Research Chemicals - F248880

A pesticide residue in crops. The agricultural active ingredient is a pesticide selected from the group consisting of herbicides, insecticides, acaricides, fungicides, nematocides, and bactericides.

参考文献

• LeCluyse, E., et al.: Drug Metab. Dispos., 27, 909 (1999)
• Ebmeier, C., et al.: J. Clin. Endocrinol. Metab., 89, 5597 (1999)
• Yamamoto, Y., et al.: Cancer Res., 64, 7197 (1999)
• Dix, D., et al.: Toxicol. Sci., 95, 5 (1999)