triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride

• ChemBase编号: 287450
• 分子式: C44H38Cl2P2
• 平均质量: 699.626042
• 单一同位素质量: 698.18257984
• SMILES: c1(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
• InChIKey: IUNJPQCPINLADS-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride
• IUPAC传统名: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride
• 别名: 对二亚甲苯双(氯化三苯基膦); (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride; p-Xylylenebis(triphenylphosphonium chloride)

登记号

• CAS号: 1519-47-7
• EC号: 216-184-2
• MDL号: MFCD00031710
• Beilstein号: 3876684
• PubChem SID: 180672981
• PubChem CID: 168940

理论计算性质

• Acid pKa: 11.406152
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 10.731282
• LogD (pH = 7.4): 10.731282
• Log P: 10.731282
• 摩尔折射率: 197.6096 cm^3
• 极化性: 77.75232 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300°C

安全信息

• 保存注意事项: Hygroscopic
• RTECS编号: TA3580000
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN3464
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/22-36/37/38
• 安全公开号: 26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS危险声明: H301-H332-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 97+%

参考文献

• For use in a bis-Wittig reaction with cinnamaldehyde, using lithium ethoxide in ethanol as base, as the first step in a synthesis of quinquephenyl, see: Org. Synth. Coll., 5, 985 (1973).