bis(cycloocta-1,5-diene); dimethyl-2,4-dioxa-1,3-diiridabicyclo[1.1.0]butane-2,4-diium-1,3-diuide

• ChemBase编号: 89870
• 分子式: C18H30Ir2O2
• 平均质量: 662.8636
• 单一同位素质量: 664.1504322
• SMILES: [Ir-]12[O+]([Ir-]1[O+]2C)C.C1=CCCC=CCC1.C1=CCCC=CCC1
• Canonical SMILES: C1CC=CCCC=C1.C1CC=CCCC=C1.C[O+]1[Ir-]2[Ir-]1[O+]2C
• InChI: InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*+1;2*-1
• InChIKey: BGWIAAATAAWGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(cycloocta-1,5-diene); dimethyl-2,4-dioxa-1,3-diiridabicyclo[1.1.0]butane-2,4-diium-1,3-diuide
• IUPAC传统名: bis(1,5-cyclooctadiene); dimethyl-2,4-dioxa-1,3-diiridabicyclo[1.1.0]butane-2,4-diium-1,3-diuide
• 别名: 二(1,5-环辛二烯)二-Μ-甲氧基二铱(I); 甲氧基(环辛二烯)铱(I)二聚体; 甲氧基(环辛二烯)合铱二聚体; Di-mu-methoxobis(1,5-cyclooctadiene)diiridium(I); Methoxy(cyclooctadiene)iridium(I) dimer; Bis(cycloocta-1,5-diene) di-u-methoxydiiridium; (Cycloocta-1,5-diene)(methoxy)iridium(I) dimer; [Ir(OMe)(1,5-cod)]2; Bis(1,5-cyclooctadiene)di-μ-methoxydiiridium(I); (1,5-Cyclooctadiene)(methoxy)iridium(I) dimer

登记号

• CAS号: 12148-71-9
• MDL号: MFCD08459360
• PubChem SID: 24885407; 162076725
• PubChem CID: 53216975

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• 摩尔折射率: 39.0412 cm^3
• 极化性: 14.319889 Å^3
• 极化表面积: 0.0 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

• 熔点: 154-177 °C; 154-179 °C (D); 154-179°C

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Store under Argon
• 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
• 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

• 线性分子式: [Ir(OCH3)(C8H12)]2
• Empirical Formula (Hill Notation): C18H30Ir2O2

详细说明

Sigma Aldrich - 685062

包装
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Preparation of heteroaryl fused indole ring systems as inhibitors of HCV NS5B polymerase1
• Borylation/Suzuki-Miyaura coupling2
• Metalation-Suzuki cross-coupling procedure for the synthesis of biaryls and heterobiaryls3
• Tetraborylation reactions4
• Highly regio- and enantioselective asymmetric hydroboration5
• Ortho-silylation of aryl ketone, benzaldehyde, and benzyl alcohol derivatives via C-H activation6
Citation
一种强效的 C-H 键活化催化剂，可用于由芳烃制备酚。7