hypochlorous acid 2,2-dimethyl-propyl ester | 26832-40-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: hypochlorous acid 2,2-dimethyl-propyl ester
• 英文别名: neopentyl hypochlorite；Hypochlorous acid 2,2-dimethylpropyl ester；2,2-dimethylpropyl hypochlorite
• CAS: 26832-40-6
• 化学式: C₅H₁₁ClO
• 分子量: 122.595
• InChiKey: JJWDMMNIHAUZOL-UHFFFAOYSA-N

物化性质

• 沸点：
  105.6±9.0 °C(Predicted)
• 密度：
  0.951±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  hypochlorous acid 2,2-dimethyl-propyl ester 在 氯化亚砜 作用下， 以 四氢呋喃 、 四氯化碳 为溶剂， 生成 2-(1-chloro-2,2-dimethylpropyl)naphthalene
  参考文献：
  名称：

  Solvolysis of benzylic chlorides with extended charge delocalization. ?-tert-butyl(2-naphthyl)methyl, 9-fluorenyl and monosubstituted benzhydryl chlorides

  摘要：

  Rate constants of solvolysis of alpha-tert-butyl(2-naphthyl)methyl chloride (1), 9-fluorenyl chloride (2) and a series of monosubstituted benzhydryl chlorides (3) in a wide range of solvents were measured. Grunwald-Winstein-type correlation analysis of log k for 2 and 3 against Y-BnCl, with or without nucleophilicity N, yielded less satisfactory linear correlations than that against log k(1). A new scale of solvent ionizing power, Y-xBnCl, for the correlation of solvolytic reactivities of benzylic chlorides with extended charge delocalization based on log k(1) was developed. Application to the mechanistic study suggested the solvolysis of 2 and 4-nitrobenzhydryl chloride were non-limiting. Hammett plots against sigma(+) constants exhibited more negative rho values in less nucleophilic solvents. In a benzhydryl chloride containing a strong deactivating substituent, such as 4-nitro, the positive charge delocalizes mainly over the unsubstituted ring in the cationic transition state. The uneven charge distribution was also confirmed by Mulliken population analysis at the level of the RHF/6-31G*//RHF/3-21G((*)) basis set for cations. Comparison of the results of correlation analysis using the equation log(k/k(0)) = mY vs the equation log(k/k(0)) = mY + hI, and using the equation log(k/k(0)) = mY + IN vs the equation log(k/k(0)) = mY + IN + hI indicated the use of Y-BnCl or Y-xBnCl could give a better understanding of solvolytic mechanisms than the combinatorial use of Y-Cl and I. (C) 1998 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1099-1395(199803)11:3<223::aid-poc986>3.0.co;2-6

文献信息

• Formation and decomposition of tetrasubstituted phosphonium salts
  作者：Donald B. Denney、Howard M. Relles

  DOI：10.1016/s0040-4039(00)90373-3

  日期：1964.1
• Denney, Donald B.; Denney, Dorothy Z.; Schutzbank, Stanley G., Phosphorus and Sulfur and the Related Elements, 1980, vol. 8, p. 369 - 372
  作者：Denney, Donald B.、Denney, Dorothy Z.、Schutzbank, Stanley G.

  DOI：——

  日期：——
• DENNY D. B.; DENNY D. Z.; SCHUTZBANK S. G., PHOSPH. AND SULFUR, 1980, 8, NO 3, 369-372
  作者：DENNY D. B.、 DENNY D. Z.、 SCHUTZBANK S. G.

  DOI：——

  日期：——
• AMINOPYRROLOTRIAZINES AS KINASE INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20200347071A1

  公开（公告）日：2020-11-05

  The disclosure relates to compounds of formula I which are useful as kinase modulators including RIPK 1 modulation. The disclosure also provides methods of making and using the compounds for example in treatments related to necrosis or inflammation as well as other indications.