2,8,9-tris(propan-2-yl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane

• ChemBase编号: 142369
• 分子式: C15H33N4P
• 平均质量: 300.423081
• 单一同位素质量: 300.24428371
• SMILES: CC(C)N1CCN2CCN(P1N(CC2)C(C)C)C(C)C
• Canonical SMILES: CC(N1CCN2CCN(P1N(CC2)C(C)C)C(C)C)C
• InChI: InChI=1S/C15H33N4P/c1-13(2)17-10-7-16-8-11-18(14(3)4)20(17)19(12-9-16)15(5)6/h13-15H,7-12H2,1-6H3
• InChIKey: DFRWCJYSXGNOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8,9-tris(propan-2-yl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane
• IUPAC传统名: 2,8,9-triisopropyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane
• 别名: 2,8,9-三异丙基-2,5,8,9-四硫唑嘌呤-1-磷杂双环[3,3,3]十一烷; [2,5,8,9-四氮杂-1-磷杂双环[3.3.3]十一烷-2,8,9-三(1-甲基乙基)]; 2,8,9-三异丙基-2,5,8,9-四硫唑嘌呤-1-磷杂二环[3.3.3]十一烷 溶液; [2,5,8,9-Tetraaza-1-phosphabicyclo[3.3.3]undecane-2,8,9-tris(1-methylethyl)]; 2,8,9-Triisopropyl-2,5,8,9-tetraaza-1-phosphabicyclo[3,3,3]undecane; 2,8,9-Triisopropyl-2,5,8,9-tetraza-1-phosphabicyclo[3.3.3]undecane solution

登记号

• CAS号: 175845-21-3
• MDL号: MFCD03701530
• PubChem SID: 24879596; 24884031; 162236599
• PubChem CID: 5148322

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43986607
• LogD (pH = 7.4): 1.3340977
• Log P: 1.5857
• 摩尔折射率: 90.0995 cm^3
• 极化性: 35.739136 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 185 °F; 44.6 °F; 7 °C; 85 °C
• 密度: 0.897 g/mL at 25 °C; 0.922 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4830(lit.)

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1294
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 63-11-38-48/20-65-67
• 安全公开号: 16-36/37-62
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H304-H315-H336-H361d-H373
• GHS警示性声明: P210-P261-P281-P301 + P310-P331
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1294 3/PG 2

产品相关信息

• 浓度: 1 M in toluene
• 线性分子式: PN(CH(CH3)2)CH2CH2NCH2CH2N(CH(CH3)2)(CH2CH2N(CH(CH3)2))
• Empirical Formula (Hill Notation): C15H33N4P

详细说明

Sigma Aldrich - 654353

包装
10 mL in glass bottle

Sigma Aldrich - 556955

Application
作为催化剂用于 β-羟基酯和 α,β-不饱和酯的合成8
Base used in an attempt to produce higherly reactive no-carrier-added fluoride for labeling of radiopharmaceuticals1 and used in the synthesis of monomeric alumatranes2Deprotonation agent used to study the nucleophilic reactivities of benzenesulfonyl-substituted carbanions3Catalyst involved in:
• Synthesis of polymer-supported proazaphosphatranes for catalysis of amidation and transesterification reactions4
• Wadsworth-Emmons reactions5
• Mukaiyama aldol reactions6
• Synthesis of aryl alcohols via addition reactions7
包装
1, 5 g in glass bottle