λ2-cobalt(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide

• ChemBase编号: 303595
• 分子式: C32H16CoN8
• 平均质量: 571.45624
• 单一同位素质量: 571.08298755
• SMILES: c1cc2c3/N=C/4\N=C(/N=c/5\[n-]/c(=N\C6=N/C(=N\c(c2cc1)[n-]3)/c1c6cccc1)/c1c5cccc1)c1c4cccc1.[Co+2]
• Canonical SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[n-]c(c3c2cccc3)/N=C/2\N=C(/N=c/3\[n-]/c(=N\1)/c1ccccc31)c1c2cccc1.[Co+2]
• InChI: InChI=1S/C32H16N8.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
• InChIKey: MPMSMUBQXQALQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-cobalt(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide
• IUPAC传统名: λ^2-cobalt(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-37,39-diide
• 别名: 酞菁钴(II); Phthalocyanine cobalt(II) salt; Cobalt(II) phthalocyanine

登记号

• CAS号: 3317-67-7
• EC号: 222-012-7
• MDL号: MFCD00010718

理论计算性质

• Acid pKa: 13.613623
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 6.489162
• LogD (pH = 7.4): 6.489163
• Log P: 6.489163
• 摩尔折射率: 156.9528 cm^3
• 极化性: 61.644337 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 43-68
• 安全公开号: 36/37-60
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS危险声明: H341-H317
• GHS警示性声明: P261-P280-P302+P352-P321-P405-P501A

参考文献

• Catalyzes the reduction of alkenes, alkyl halides, nitro and nitroso groups with sodium borohydride in ethanol: Angew. Chem. Int. Ed., 20, 473 (1981).
• Readily forms crystalline Li or Na anions. The Li anion can be used for the selective reduction of both aliphatic and aromatic nitro groups to amines in the presence of olefinic, nitrile, carbonyl or aryl halide functionality. The reaction is useful in the Friedlaender quinoline synthesis, in which an ortho-nitro benzaldehyde is reduced in situ and reacted with an ɑ-methylene ketone: Angew. Chem. Int. Ed., 20, 208 (1981).