3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-2-nitroguanidine

• ChemBase编号: 156899
• 分子式: C6H8ClN5O2S
• 平均质量: 249.67802
• 单一同位素质量: 249.0087232
• SMILES: CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl
• Canonical SMILES: [O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl
• InChI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
• InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-2-nitroguanidine; (E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-2-nitroguanidine
• IUPAC传统名: clothianidin; celero
• 别名: (E)-1-(2-氯-5-噻唑基甲基)-3-甲基-2-硝基胍; 噻虫胺; (E)-1-(2-Chloro-5-thiazolylmethyl)-3-methyl-2-nitroguanidine; Clothianidin; (E)-N-[(2-Chloro-5-thiazolyl)methyl]-N'-methyl-N''-nitroguanidine; (E)-1-(2-Chloro-1,3-thiazole-5-ylmethyl)-3-methyl-2-nitroguanidine; Apacz; Arena; Belay; Celero; Clothianidin; Clutch; Dantop; Dantotsu; Fullswing; Poncho; Poncho 250; TI 435; TM 44401; Takeloc CLMN 10; Takeloc MC 50E; V 10170; Clothianidin

登记号

• CAS号: 210880-92-5
• MDL号: MFCD06200753
• PubChem SID: 162251036
• PubChem CID: 213027

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.76842713
• LogD (pH = 7.4): 0.76843053
• Log P: 0.76843053
• 摩尔折射率: 56.5325 cm^3
• 极化性: 20.841911 Å^3
• 极化表面积: 95.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: ME9565000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-50/53
• 安全公开号: 46-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H410
• GHS警示性声明: P273-P501
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H8ClN5O2S

详细说明

Sigma Aldrich - 33589

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

Toronto Research Chemicals - C588500

Clothianidin is a neonicotinoid insecticide for use in food crops.

参考文献

• Kamel, A., et al.: J. Agric. Food Chem., 58, 5926 (2010)
• Lynd, L., et al.: Energy Environ. Sci., 3, 1150 (2010)
• Cresswell, J., et al.: Ecotoxicology, 20, 149 (2010)