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

• ChemBase编号: 137116
• 分子式: C28H28F14O5V
• 平均质量: 761.4380648
• 单一同位素质量: 761.11527858
• SMILES: CC1(C2(C(=O)/C(=C(/O[V](=O)O/C(=C\3/C(=O)C4(C(C3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)/C1CC2)C)C
• Canonical SMILES: O=[V](O/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/2C14H15F7O2.O.V/c2*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;;/h2*6,23H,4-5H2,1-3H3;;/q;;;+2/p-2
• InChIKey: FPJZTTXDBPBYLP-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)(oxo)vanadium
• IUPAC传统名: bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)(oxo)vanadium
• 别名: 双[3-(七氟丙基羟基亚甲基)-(+)-樟脑酸]氧钒(IV); Bis[3-(heptafluoropropylhydroxymethylene)-(+)-camphorato]oxovanadium(IV)

登记号

• CAS号: 130552-91-9
• MDL号: MFCD00191812
• PubChem SID: 162231381
• PubChem CID: 71310022

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.3956
• LogD (pH = 7.4): 9.3956
• Log P: 9.3956
• 摩尔折射率: 132.4225 cm^3
• 极化性: 52.22954 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 140 °C(lit.)
• 比旋光度: [α]20/D +224°, c = 0.06 in methylene chloride

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C28H28F14O5V