16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.05,10]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene

• ChemBase编号: 145218
• 分子式: C21H25CoN3O2
• 平均质量: 410.3753
• 单一同位素质量: 410.12787206
• SMILES: CN1CCC/N=C/c2c(cccc2)O[Co]Oc2c(cccc2)/C=N/CCC1
• Canonical SMILES: CN1CCC/N=C/c2ccccc2O[Co]Oc2c(/C=N/CCC1)cccc2
• InChI: InChI=1S/C21H27N3O2.Co/c1-24(14-6-12-22-16-18-8-2-4-10-20(18)25)15-7-13-23-17-19-9-3-5-11-21(19)26;/h2-5,8-11,16-17,25-26H,6-7,12-15H2,1H3;/q;+2/p-2
• InChIKey: BJSFADUIUGJFKX-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.0^5,^1^0]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene
• IUPAC传统名: 16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.0^5,^1^0]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene
• 别名: 二(亚水杨基亚胺酸根-3-丙基)甲基氨基钴(II); [[α,α′-[(Methylimino)bis(trimethylenenitrilo)]di-o-cresolato](2-)]cobalt; [[2,2′-[(Methylimino-κN)bis[3,1-propanediyl(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]cobalt; Bis(salicylideniminato-3-propyl)methylaminocobalt(II)

登记号

• CAS号: 15391-24-9
• MDL号: MFCD00134174
• PubChem SID: 24862151; 162239428
• PubChem CID: 14202022

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57944214
• LogD (pH = 7.4): 1.228469
• Log P: 3.4393
• 摩尔折射率: 106.5055 cm^3
• 极化性: 43.145084 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 290-292 °C(lit.)

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 线性分子式: CH3N[(CH2)3N=CHC6H4-2-(O)]2Co

详细说明

Sigma Aldrich - 360155

包装
5 g in glass bottle
Application
Catalyst for:
• Biomimetic coupled catalytic system1
• Cobalt-Schiff base complex catalyzed oxidation of para-substituted phenolics2
• Allylation, oxidation3,4, and oxidative cleavages5
• Oxidative carbonylation of phenol6