({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride

• ChemBase编号: 157381
• 分子式: C36H72F3P3
• 平均质量: 654.8733726
• 单一同位素质量: 654.47989685
• SMILES: CCC[P+](CCC)(CCC)Cc1cc(cc(c1)C[P+](CCC)(CCC)CCC)C[P+](CCC)(CCC)CCC.[F-].[F-].[F-]
• Canonical SMILES: CCC[P+](Cc1cc(cc(c1)C[P+](CCC)(CCC)CCC)C[P+](CCC)(CCC)CCC)(CCC)CCC.[F-].[F-].[F-]
• InChI: InChI=1S/C36H72P3.3FH/c1-10-19-37(20-11-2,21-12-3)31-34-28-35(32-38(22-13-4,23-14-5)24-15-6)30-36(29-34)33-39(25-16-7,26-17-8)27-18-9;;;/h28-30H,10-27,31-33H2,1-9H3;3*1H/q+3;;;/p-3
• InChIKey: OSBOKHHIXNRNOB-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: ({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride
• IUPAC传统名: ({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride
• 别名: 1,1′,1″-[1,3,5-三(亚甲基)苯基]三[1,1,1-三丙基膦]三氟化物; 1,3,5-三[(三丙基膦)甲基]三氟化苯 溶液; 1,1′,1″-[1,3,5-Benzenetriyltris(methylene)]tris[1,1,1- tripropyl-phosphonium] trifluoride; 1,3,5-Tris[(tripropylphosphonium)methyl]benzene trifluoride solution

登记号

• MDL号: MFCD16875516
• PubChem SID: 162251518
• PubChem CID: 71312460

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 9.970651
• LogD (pH = 7.4): 9.970651
• Log P: 9.970651
• 摩尔折射率: 187.9548 cm^3
• 极化性: 74.9361 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 23 °C; 73.4 °F

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 10-23/24/25-39/23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H301-H311-H331-H370
• GHS警示性声明: P260-P280-P301 + P310-P311

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 浓度: 0.0025 M in methanol: water (1:1)
• 痕量阴离子: bromide (Br-): ≤50 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C36H72F3P3