4-chloro-3-nitrobenzoic acid-phthalazine | 1355045-94-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-chloro-3-nitrobenzoic acid-phthalazine
• CAS: 1355045-94-1
• 化学式: C₇H₄ClNO₄*C₈H₆N₂
• 分子量: 331.715
• InChiKey: WRKKKXBSXBDLME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106.22
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2,3-二氮杂萘 、 4-氯-3-硝基苯甲酸 以 乙腈 为溶剂， 生成 4-chloro-3-nitrobenzoic acid-phthalazine
  参考文献：
  名称：

  Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid

  摘要：

  The structures of three isomeric compounds, C7H4ClNO4 center dot C8H6N2, of phthalazine with chloro-and nitro-substituted benzoic acid, namely, 3-chloro-2-nitrobenzoic acid-phthalazine (1/1), (I), 4-chloro-2-nitrobenzoic acid-phthalazine (1/1), (II), and 4-chloro-3-nitrobenzoic acid-phthalazine (1/1), (III), have been determined at 190 K. In the asymmetric unit of each compound, there are two crystallographically independent chloronitrobenzoic acid-phthalazine units, in each of which the two components are held together by a short hydrogen bond between an N atom of the base and a carboxyl O atom. In one hydrogen-bonded unit of (I) and in two units of (II), a weak C-H center dot center dot center dot O interaction is also observed between the two components. The N center dot center dot center dot O distances are 2.5715 (15) and 2.5397 (17) angstrom for (I), 2.5655 (13) and 2.6081 (13) angstrom for (II), and 2.613 (2) and 2.589 (2) angstrom for (III). In both hydrogen-bonded units of (I) and (II), the H atoms are each disordered over two positions with (N site):(O site) occupancies of 0.35 (3): 0.65 (3) and 0.31 (3): 0.69 (3) for (I), and 0.32 (3): 0.68 (3) and 0.30 (3): 0.70 (3) for (II). The H atoms in the hydrogen-bonded units of (III) are located at the O-atom sites.

  DOI：

  10.1107/s0108270111044829