N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine

• ChemBase编号: 147880
• 分子式: C13H19ClCoN5O4
• 平均质量: 403.70726
• 单一同位素质量: 403.04575179
• SMILES: C/C(=N\O)/C(=N/O[Co](Cl)O/N=C(/C(=N/O)/C)\C)/C.c1ccncc1
• Canonical SMILES: c1cccnc1.O/N=C(/C(=N/O[Co](O/N=C(/C(=N/O)/C)\C)Cl)/C)\C
• InChI: InChI=1S/C5H5N.2C4H8N2O2.ClH.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;;/h1-5H;2*7-8H,1-2H3;1H;/q;;;;+3/p-3
• InChIKey: CKWAWSVVCRVWHW-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine
• IUPAC传统名: N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine
• 别名: 氯(吡啶)钴肟; Chloro(pyridine)cobaloxime(III); NSC 175756; Chloro(pyridine)bis(dimethylglyoximato)cobalt(III)

登记号

• CAS号: 23295-32-1
• MDL号: MFCD00075236
• PubChem SID: 24860975

理论计算性质

• Acid pKa: 6.89352
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.0337446
• LogD (pH = 7.4): 2.2271218
• Log P: 3.0513
• 摩尔折射率: 62.0759 cm^3
• 极化性: 26.847343 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 235 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 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: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C13H19ClCoN5O4

详细说明

Sigma Aldrich - 341630

包装
5 g in glass bottle
Application
Catalyst for:
• Photocatalytic H2 generation from water under visible light1
• Doetz benzannulation reaction2
• Proton electroreduction reactions3
• Radical heterocyclization reactions4
• Preparation of Mannich base analogues5