acetic acid-(chloro-tert-butyl ester) | 57576-87-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: acetic acid-(chloro-tert-butyl ester)
• 英文别名: Essigsaeure-(chlor-tert-butylester)；α.α-Dimethyl-β-chlormethylacetat；1-Chlormethyl-1-methylethylacetat；1-Chlor-2-acetoxy-2-methylpropan；(1-Chloro-2-methylpropan-2-yl) acetate
• CAS: 57576-87-1
• 化学式: C₆H₁₁ClO₂
• mdl: MFCD19232124
• 分子量: 150.605
• InChiKey: VAASNHMCQGJUBJ-UHFFFAOYSA-N

物化性质

• 沸点：
  175.4±13.0 °C(Predicted)
• 密度：
  1.056±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-methyl-4'-nitro-3'-(trifluoromethyl)aniline 、 acetic acid-(chloro-tert-butyl ester) 生成 2-hydroxy-N-methyl-4'-nitro-3'-trifluoromethylisobutyranilide
  参考文献：
  名称：

  MORRIS, JEFFREY J.;HUGHES, LESLIE R.;GLEN, ALASDAIR T.;TAYLOR, PETER J., J. MED. CHEM., 34,(1991) N, C. 447-455

  摘要：

  DOI：
• 作为产物：
  描述：

  醋酸叔丁酯 在 氯 作用下， 生成 acetic acid-(chloro-tert-butyl ester)
  参考文献：
  名称：

  Bruylants et al., Bulletin des Societes Chimiques Belges, 1952, vol. 61, p. 366,374

  摘要：

  DOI：

文献信息

• [EN] INTERMEDIATES USEFUL FOR THE SYNTHESIS OF PYRROLOBENZODIAZEPINES<br/>[FR] INTERMÉDIAIRES UTILES POUR LA SYNTHÈSE DE PYRROLOBENZODIAZÉPINES
  申请人：SPIROGEN LTD

  公开号：WO2011128650A1

  公开（公告）日：2011-10-20

  A compound of formula (I): which is substantially free of any of the corresponding compound of formula (IB): methods of making such compounds, and the further transformation of such compounds.

  具有式（I）的化合物：基本上不含有式（IB）对应的任何化合物；制备这种化合物的方法，以及这种化合物的进一步转化。
• [EN] SYNTHESIS METHOD AND INTERMEDIATES USEFUL IN THE PREPARATION OF PYRROLOBENZODIAZEPINES<br/>[FR] PROCÉDÉ DE SYNTHÈSE ET INTERMÉDIAIRES POUVANT SERVIR À PRÉPARER DES PYRROLOBENZODIAZÉPINES
  申请人：SPIROGEN SARL

  公开号：WO2013053872A1

  公开（公告）日：2013-04-18

  A compound of formula I wherein: R7 is selected from: ORA, where RA is selected from C1-4 saturated alkyl, optionally substituted by phenyl, which may bear a chloro substituent, pyridyl and furanyl; chloro; NH2; -CH2-O-C(=O)Me; R8 is OProt°, where Prot° is a silicon-based oxygen protecting group orthogonal to Rc; R9 is selected from H, methyl and methoxy; Rs is selected from CF3, (CF2)3CF3, CH3 and (formula 2) and Rc is selected from: (i) -C(=O)-ORC1, where RC1 is a saturated C1-4 alkyl group; (ii) -CH2-O-C(=0)RC2, where RC2 is methyl or phenyl; (iii) -CH2-O-Si-(RSi1)(RSi2)(RSi3), where RSi1, RSi2, RSi3 are independently selected from C1-6 a saturated alkyl group and a phenyl group; and (iv) -C(-YRC3)(-YRC4) where each Y is independently O or S, and where RC3 and RC4 are independently a saturated C1-4 alkyl group, or together form a C2-3 alkylene.

  式I的化合物，其中：R7选自：ORA，其中RA选自C1-4饱和烷基，可选择地被苯基取代，该苯基可能带有氯取代基，吡啶基和呋喃基；氯；NH2；-CH2-O-C(=O)Me；R8为OProt°，其中Prot°是与Rc正交的基于硅的氧保护基团；R9选自H，甲基和甲氧基；Rs选自CF3，(CF2)3CF3，CH3和（式2）；Rc选自：(i)-C(=O)-ORC1，其中RC1是饱和的C1-4烷基基团；(ii)-CH2-O-C(=0)RC2，其中RC2是甲基或苯基；(iii)-CH2-O-Si-(RSi1)(RSi2)(RSi3)，其中RSi1，RSi2，RSi3分别选自C1-6饱和烷基和苯基；以及(iv)-C(-YRC3)(-YRC4)，其中每个Y独立地为O或S，且RC3和RC4独立地为饱和的C1-4烷基基团，或者一起形成C2-3亚烷基。
• INTERMEDIATES USEFUL FOR THE SYNTHESIS OF PYRROLOBENZODIAZEPINES
  申请人：Howard Philip Wilson

  公开号：US20130035484A1

  公开（公告）日：2013-02-07

  A compound of formula (I): which is substantially free of any of the corresponding compound of formula (IB): methods of making such compounds, and the further transformation of such compounds.

  具有化学式（I）的化合物：基本上不含有任何具有化学式（IB）的相应化合物；制备这类化合物的方法，以及这类化合物的进一步转化。
• A Cheap, Simple, and Versatile Method for Acetylation of Alcohols and Phenols and Selective Deprotection of Aromatic Acetates Under Solvent‐Free Condition
  作者：Fatemeh Rajabi、Mohammad R. Saidi

  DOI：10.1081/scc-200048988

  日期：2005.1.1

  Abstract Acyclic and cyclic acetates of various alcohols and phenols were obtained in excellent yields under mild reaction conditions in the presence of a catalytic amount of sodium hydroxide under solvent–free conditions and microwave irradiation. Selective deprotection of acetate group from the corresponding phenolic compounds was carried out in the presence of LiClO4.2H2O.

  摘要 在催化量的氢氧化钠存在下，在无溶剂条件和微波照射下，在温和的反应条件下，以优异的收率获得了各种醇和酚的无环和环状乙酸酯。在 LiClO4·2H2O 存在下，从相应的酚类化合物中选择性脱去乙酸酯基团。
• A heterogeneous cobalt(II) Salen complex as an efficient and reusable catalyst for acetylation of alcohols and phenols
  作者：Fatemeh Rajabi

  DOI：10.1016/j.tetlet.2008.11.024

  日期：2009.1

  Acetylation of various alcohols and phenols was performed successfully using an immobilized cobalt(II) catalyst in high yield. The catalyst shows high thermal stability and was also recovered and reused at least 10 times without any considerable loss of activity.

  使用固定化的钴（II）催化剂可以高产率成功地进行各种醇和酚的乙酰化反应。该催化剂显示出高的热稳定性，并且也被回收并重复使用了至少10次，而活性没有任何明显的损失。