tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})erbium

• ChemBase编号: 137243
• 分子式: C36H42ErF9O6
• 平均质量: 908.9597088
• 单一同位素质量: 907.21406104
• SMILES: C[C@@]12C([C@@H](/C(=C(\O[Er](O/C(=C\3/C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)F)O/C(=C\3/C(=O)[C@]4(C([C@@H]3CC4)(C)C)C)/C(F)(F)F)/C(F)(F)F)/C1=O)CC2)(C)C
• Canonical SMILES: O=C1/C(=C(\C(F)(F)F)/O[Er](O/C(=C\2/C(=O)[C@]3(C([C@@H]2CC3)(C)C)C)/C(F)(F)F)O/C(=C\2/C(=O)[C@]3(C([C@@H]2CC3)(C)C)C)/C(F)(F)F)/[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/3C12H15F3O2.Er/c3*1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15;/h3*6,17H,4-5H2,1-3H3;/q;;;+3/p-3/t3*6-,11+;/m111./s1
• InChIKey: RLILRNSXCFTEBG-NGFDQIBISA-K

名称和登记号

名称

• IUPAC标准名: tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})erbium
• IUPAC传统名: tris({2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]ethoxy})erbium
• 别名: 三[3-(三氟甲基羟基亚甲基)-(+)-樟脑酸]铒(III); Er(III)(tfc)3; Erbium(III) tris[3-(trifluoromethylhydroxymethylene)-(+)-camphorate]

登记号

• CAS号: 39017-76-0
• MDL号: MFCD00075007
• PubChem SID: 24860122; 162231508
• PubChem CID: 71310038

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 9.6135
• LogD (pH = 7.4): 9.6135
• Log P: 9.6135
• 摩尔折射率: 168.4614 cm^3
• 极化性: 69.35053 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 240 °C(lit.)
• 比旋光度: [α]26/D +142°, c = 1 in chloroform

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

• Empirical Formula (Hill Notation): C36H42ErF9O6