(2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium

• ChemBase编号: 156237
• 分子式: C42H42F21O6Yb
• 平均质量: 1214.7997472
• 单一同位素质量: 1215.20346868
• SMILES: CC1(C2CCC1(C(=O)/C/2=C(/C(C(C(F)(F)F)(F)F)(F)F)\O[Yb](O/C(=C\1/C2CCC(C1=O)(C2(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/1\C(=O)C2CCC1(C2(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)C)C
• Canonical SMILES: O=C1/C(=C(/C(C(C(F)(F)F)(F)F)(F)F)\O[Yb](O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C/2\C(=O)C3(C(C2CC3)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)/C2(C(C1CC2)(C)C)C
• InChI: InChI=1S/3C14H15F7O2.Yb/c1-10(2)6-4-5-11(10,3)7(8(6)22)9(23)12(15,16)13(17,18)14(19,20)21;2*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;/h3*6,23H,4-5H2,1-3H3;/q;;;+3/p-3
• InChIKey: STAPRIJJSXSPAE-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: (2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium
• IUPAC传统名: (2,2,3,3,4,4,4-heptafluoro-1-{1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)ytterbium
• 别名: 三[3-(七氟丙基羟基亚甲基)-l-樟脑]镱(III); 三[3-(七氟丙基羟基亚甲基)-D-樟脑酰基]镱(III); Tris[3-(heptafluoropropylhydroxymethylene)-l-camphorato]ytterbium(III); Ytterbium(III) tris[3-(heptafluoropropylhydroxymethylene)-l-camphorate]

登记号

• CAS号: 80464-74-0
• MDL号: MFCD00145471
• PubChem SID: 24889838; 162250375
• PubChem CID: 71312284

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 14.3886
• LogD (pH = 7.4): 14.3886
• Log P: 14.3886
• 摩尔折射率: 196.4435 cm^3
• 极化性: 79.76213 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 137-142 °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

• 级别: for NMR spectroscopy; puriss. p.a.
• Empirical Formula (Hill Notation): C42H42F21O6Yb