1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 157214
• 分子式: C24H16F6N4O2
• 平均质量: 506.3998592
• 单一同位素质量: 506.11774509
• SMILES: c1cc(cc(c1)C(F)(F)F)/C(=N\NC(=O)Nc1ccc(cc1)OC(F)(F)F)/Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)
• InChIKey: MIFOMMKAVSCNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea
• 别名: 氰氟虫腙; 2′-[2-(4-氰基苯)-1-(α,α,α-三氟甲基苯)亚乙基]-4-(三氟甲氧基苯)联氨羰草酰胺; Metaflumizone; 2′-[2-(4-Cyanophenyl)-1-(α,α,α-trifluoro-m-tolyl)ethylidene]-4-(trifluoromethoxy)carbanilohydrazide

登记号

• CAS号: 139968-49-3
• MDL号: MFCD08690508
• PubChem SID: 162251351
• PubChem CID: 9827529

理论计算性质

• Acid pKa: 11.173753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.861199
• LogD (pH = 7.4): 6.8611355
• Log P: 6.8612003
• 摩尔折射率: 116.0031 cm^3
• 极化性: 42.935192 Å^3
• 极化表面积: 86.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: MV1576452
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273
• 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
• 简要说明: mixture of isomers
• Empirical Formula (Hill Notation): C24H16F6N4O2

详细说明

Sigma Aldrich - 32966

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