({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide

• ChemBase编号: 138856
• 分子式: C53H58Br2O3P2
• 平均质量: 964.781342
• 单一同位素质量: 962.22279298
• SMILES: CCCCC(CC)COc1cc(c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Br-].[Br-]
• Canonical SMILES: CCCCC(COc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)CC.O.[Br-].[Br-]
• InChI: InChI=1S/C53H56O2P2.2BrH.H2O/c1-4-6-25-43(5-2)40-55-53-39-44(41-56(46-26-13-7-14-27-46,47-28-15-8-16-29-47)48-30-17-9-18-31-48)52(54-3)38-45(53)42-57(49-32-19-10-20-33-49,50-34-21-11-22-35-50)51-36-23-12-24-37-51;;;/h7-24,26-39,43H,4-6,25,40-42H2,1-3H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: QTTDZVNBUAUZHC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: ({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide
• IUPAC传统名: ({2-[(2-ethylhexyl)oxy]-5-methoxy-4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)triphenylphosphanium hydrate dibromide
• 别名: 2-(2-乙基己氧基)-5-甲氧基-1,4-二甲苯二(三苯基溴化膦) 水合物; 2-(2-Ethylhexyloxy)-5-methoxy-1,4-xylenebis(triphenylphosphonium bromide) hydrate

登记号

• MDL号: MFCD10565647
• PubChem SID: 162233107; 24881518
• PubChem CID: 16217470

理论计算性质

• Acid pKa: 11.365357
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 13.438518
• LogD (pH = 7.4): 13.438518
• Log P: 13.438518
• 摩尔折射率: 242.6842 cm^3
• 极化性: 95.60541 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 240-245 °C(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: 26-36/37
• 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): C53H56Br2O2P2 · xH2O