2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene

• ChemBase编号: 151507
• 分子式: C16H14N2NiO2
• 平均质量: 324.98796
• 单一同位素质量: 324.0408706
• SMILES: c1cc2c(cc1)O[Ni]Oc1c(cccc1)/C=N\CC/N=C\2
• Canonical SMILES: C1C/N=C\c2ccccc2O[Ni]Oc2c(/C=N\1)cccc2
• InChI: InChI=1S/C16H16N2O2.Ni/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,19-20H,9-10H2;/q;+2/p-2
• InChIKey: DKBSGGSJQXGHBV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.0^5,^1^0]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
• IUPAC传统名: 2,4-dioxa-12,15-diaza-3-nickelatricyclo[15.4.0.0^5,^1^0]henicosa-1(17),5(10),6,8,11,15,18,20-octaene
• 别名: N,N′-二(亚水杨基)乙烯二氨基镍(II); Nickel(II) salen; [[α,α′-(Ethylenedinitrilo)di-o-cresolato](2-)]nickel; [[2,2′-[1,2-Ethanediylbis[(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]nickel; N,N′-Bis(salicylidene)ethylenediaminonickel(II)

登记号

• CAS号: 14167-20-5
• MDL号: MFCD00012041
• PubChem SID: 24856287; 162245660
• PubChem CID: 10925401

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6125247
• LogD (pH = 7.4): 2.998311
• Log P: 3.006
• 摩尔折射率: 78.7556 cm^3
• 极化性: 32.501534 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 45-20/21/22-36/37/38-42/43
• 安全公开号: 53-26-36/37/39-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H312-H315-H317-H319-H332-H334-H335-H350
• GHS警示性声明: P201-P261-P280-P305 + P351 + P338-P308 + P313
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

产品相关信息

• 纯度: 98%
• 线性分子式: [-CH2N=CHC6H4-2-(O-)]2Ni

详细说明

Sigma Aldrich - 268658

包装
5 g in glass bottle
Application
Catalyst for:
• Covalent functionalization of multiwall carbon nanotubes1
• Reduction reactions2
• Epoxidation reactions3
• Reduction and intramolecular cyclization4