2,5-dichloro-3,6-bis-methylamino-1,4-benzoquinone | 22895-04-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,5-dichloro-3,6-bis-methylamino-1,4-benzoquinone
• 英文别名: 2,5-dichloro-3,6-dimethylamino-1,4-benzoquinone；2,5-Dichlor-3,6-bis--1,4-benzochinon；3,6-Dichlor-2,5-bis-(monomethylamino)-1,4-benzochinon；2,5-Dichlor-3,6-bis-methylamino-benzo-1,4-chinon；2,5-Dichlor-3,6-di-methylamino-benzochinon-(1,4)；2,5-Dichlor-3,6-bis-(methylamino)-1,4-benzochinon；3,6-Dichloro-2,5-bis(methylamino)-1,4-benzoquinone；2,5-dichloro-3,6-bis(methylamino)cyclohexa-2,5-diene-1,4-dione
• CAS: 22895-04-1
• 化学式: C₈H₈Cl₂N₂O₂
• 分子量: 235.07
• InChiKey: FFDJPKFQNPMIAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  盐酸甲胺 、 四氯苯醌 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 5.58h， 以85%的产率得到2,5-dichloro-3,6-bis-methylamino-1,4-benzoquinone
  参考文献：
  名称：

  Synthesis, characterization and quantum chemical investigation of molecular structure and vibrational spectra of 2,5-dichloro-3,6-bis-(methylamino)1,4-benzoquinone

  摘要：

  2,5-Dichloro-3,6-bis-methylamino-[1,4]benzoquinone has been synthesized by condensing methyl amine hydrochloride with chloranil in presence of condensing agent sodium acetate. FT-IR (4000-400 cm(-1)) and FT-Raman (4000-400 cm-1) spectral measurements of dmdb have been done. Ab initio and DFT (B3LYP/6-311+G**) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, infrared intensities and Raman activities. The optimized molecular structure of the compound is found to possess C-2h point group symmetry. A detailed interpretation of the observed IR and Raman spectra of dmdb is reported on the basis of the calculated potential energy distribution. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The thermodynamic functions of the title compound have also been computed. (C)2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.02.082

文献信息

• Agent and method for colouring keratin fibres
  申请人：Wella Aktiengesellschaft

  公开号：EP1754514A1

  公开（公告）日：2007-02-21

  The present invention provides an agent for colouring keratin fibres (A) which comprises at least one heterocyclic hydrazone derivative of the formula (I) or its physiologically compatible salt and at least one ortho-quinone of the formula (II) or para-quinone of the formula (III); and a method of colouring hair using this agent.

  本发明提供了一种角蛋白纤维着色剂（A），它包含至少一种式（I）的杂环腙衍生物或其生理相容盐 和至少一种式 (II) 的邻醌或式 (III) 的对醌； 以及使用该制剂染发的方法。
• Agent and method for coloring keratin fibers containing 2-benzothiazolinone-hydrazone and quinone derivatives
  申请人：——

  公开号：US20040060124A1

  公开（公告）日：2004-04-01

  The objects of the present invention are an agent (A) for coloring fibers obtained by mixing two components (A1) and (A2), characterized in that component (A1) contains at least one 2-benzothiazolinone hydrazone derivative of formula (I) or a physiologically tolerated salt thereof 1 and component (A2) contains at least one ortho-quinone of formula (II) or a para-quinone of formula (III), 2 a method for coloring hair by use of said agent and a multicomponent kit for coloring hair.

  本发明的目的是通过混合两种组分（A1）和（A2）得到一种用于纤维着色的药剂（A），其特征在于组分（A1）含有至少一种式（I）的 2-苯并噻唑啉酮腙衍生物或其生理耐受盐 1 而组分（A2）含有至少一种式（II）的正醌或式（III）的对醌、 2 一种使用所述制剂染发的方法，以及一种用于染发的多组分试剂盒。
• Preparation of diamino- and dialkylaminobenzenediols
  申请人：THE DOW CHEMICAL COMPANY

  公开号：EP0246112B1

  公开（公告）日：1991-06-12
• MITTEL UND VERFAHREN ZUM FÄRBEN VON KERATINFASERN ENTHALTEND 2-BENZOTHIAZOLINON-HYDRAZON UND CHINON-DERIVATE
  申请人：Wella Aktiengesellschaft

  公开号：EP1448540A1

  公开（公告）日：2004-08-25
• US4806688A
  申请人：——

  公开号：US4806688A

  公开（公告）日：1989-02-21