| 141583-70-2

• CAS: 141583-70-2
• 化学式: C₉H₁₇B₁₀F
• 分子量: 252.342
• InChiKey: QQODSIBEKUONHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1-methyl-ortho-carborane 、 ortho-difluorobenzenetricarbonylchromium 在 n-BuLi 作用下， 以 not given 为溶剂， 生成
  参考文献：
  名称：

  阴离子碳硼烷亲核试剂与铬配位卤代芳烃的反应

  摘要：

  Lithiated C-methyl-o-carborane, LiC2B10H10-(CH3), reacts with the complexes (eta-6-arene)Cr(CO)3 to yield C-methyl-C'-aryl-substituted carboranes. With the complexes (eta-6-o-C6H4X2)Cr(CO)3 the carborane displaces either a hydrogen atom (X = Cl) or a halide (X = F) from the arene ring to give 1-(1'-closo-2'-CH3-1',2'-C2B10H10)2,3-Cl2C6H3 (1) or 1-(1'-closo-2'-CH3-1',2'-C2B10H10)-2-FC6H4 (2), respectively. Reaction of 2 equiv of LiC2B10H10(CH3) with (eta-6-p-C6H4F2)Cr(CO)3 results in the displacement of both fluoride atoms on the arene ring to yield the p-phenylene compound 1,4-(1'-closo-2-CH3-1', 1'-C2B10H10)2C6H4 (3). Compounds 1 and 3 have been characterized by X-ray crystallography. 1 crystallized in the monoclinic space group P2(1) with a = 7.2516 (7), b = 7.7424 (8), and c = 13.4028 (13) angstrom; beta = 97.389 (3)-degrees; V = 750 angstrom3; and Z = 2. Data were collected at 128 K on a modified Picker FACS-1 diffractometer, using Mo K-alpha radiation, to a maximum 2-theta = 50-degrees, giving 1421 unique reflections, and the structure was solved by direct methods. The final discrepancy index was R = 0.038, R(w) = 0.061 for 1355 independent reflections with I > 3-sigma-(I). The C-C bond in the carborane is unusually long, 1.706 (5) angstrom, but it is the shortest interatomic distance within the icosahedron. 3 crystallized in the monoclinic space group P2(1)/n with a 7.024 (1), b = 13.764 (4), and c = 12.335 (4) angstrom; beta = 90.99 (1)-degrees; V = 1192 angstrom3; and Z = 2. Data were collected on a modified Syntex P1BAR diffractometer, using Cu K-alpha radiation, to a maximum 2-theta = 100-degrees, giving 1219 unique reflections, and the structure was solved by direct methods. The final discrepancy index was R = 0.061, R(w) = 0.086 for 1020 independent reflections with I > 2-sigma(I). The molecule is centrosymmetric. The C-C bond in the carborane is rather long, 1.684 (5) angstrom, but it is the shortest interatomic distance in the icosahedron.

  DOI：

  10.1021/om00042a057