ethyl N-[2-(hydroxyacetyl)-4-methylphenyl]carbamate

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl N-[2-(hydroxyacetyl)-4-methylphenyl]carbamate
• 英文别名: ethyl N-[2-(2-hydroxyacetyl)-4-methylphenyl]carbamate
• 化学式: C₁₂H₁₅NO₄
• 分子量: 237.255
• InChiKey: SRKNVQZYFZMAJD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [2-(2-hydroxymethyl-[1,3]dioxolan-2-yl)-4-methylphenyl]-carbamic acid ethyl ester 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 ethyl N-[2-(hydroxyacetyl)-4-methylphenyl]carbamate
  参考文献：
  名称：

  EthylN-[2-(hydroxyacetyl)phenyl]carbamate, ethylN-[2-(hydroxyacetyl)-4-iodophenyl]carbamate and ethylN-[2-(hydroxyacetyl)-4-methylphenyl]carbamate

  摘要：

  In ethyl N-[2-(hydroxyacetyl) phenyl] carbamate, C11H13NO4, all of the non-H atoms lie on a mirror plane in the space group Pnma; the molecules are linked into simple chains by a single C-(HO)-O-... hydrogen bond. The molecules of ethyl N-[ 2(hydroxyacetyl)-4-iodophenyl] carbamate, C11H12INO4, are linked into sheets by a combination of O-(HI)-I-... and C-(HO)-O-... hydrogen bonds and a dipolar (IO)-O-... contact. Ethyl N-[2-(hydroxyacetyl)-4-methylphenyl] carbamate, C12H15NO4, crystallizes with Z' = 2 in the space group P1; pairs of molecules are weakly linked by an O-(HO)-O-... hydrogen bond and these aggregates are linked into chains by two independent aromatic pi-pi stacking interactions.

  DOI：

  10.1107/s0108270107008682