tris[3-(heptadecafluorooctyl)phenyl]phosphane

• ChemBase编号: 139125
• 分子式: C42H12F51P
• 平均质量: 1516.4370042
• 单一同位素质量: 1515.98622623
• SMILES: c1cc(cc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(c1cccc(c1)P(c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1cccc(c1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H
• InChIKey: VQWYSTZTOSMTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris[3-(heptadecafluorooctyl)phenyl]phosphane
• IUPAC传统名: tris[3-(heptadecafluorooctyl)phenyl]phosphane
• 别名: 三[3-(全氟辛基)苯基]膦; 三[3-(十七氟辛基)苯基]膦; Tris[3-(perfluorooctyl)phenyl]phosphine; Tris[3-(heptadecafluorooctyl)phenyl]phosphine

登记号

• CAS号: 325459-91-4
• MDL号: MFCD04040048
• Beilstein号: 8824390
• PubChem SID: 24873180; 162233375
• PubChem CID: 5238585

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 25.2795
• LogD (pH = 7.4): 25.2795
• Log P: 25.2795
• 摩尔折射率: 197.572 cm^3
• 极化性: 74.222305 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 88-93 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (sum of phosphine, phosphine oxide, NMR)
• 杂质: <10% phosphine oxide (NMR)
• Empirical Formula (Hill Notation): C42H12F51P

详细说明

Sigma Aldrich - 49822

Other Notes
氟化膦，可用于合成 Bannwarth 催化剂，继而用于氟双相钯催化的 Suzuki 偶联反应1；Stille 偶联反应2