Carbon(isothiocyanatidic) acid, 2-chloroethyl ester | 63220-37-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 英文名称: Carbon(isothiocyanatidic) acid, 2-chloroethyl ester
• 英文别名: 2-chloroethyl N-(sulfanylidenemethylidene)carbamate
• CAS: 63220-37-1
• 化学式: C₄H₄ClNO₂S
• mdl: MFCD19236724
• 分子量: 165.6
• InChiKey: ZIGUZCSVPVBDIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  70.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Carbon(isothiocyanatidic) acid, 2-chloroethyl ester 在 sodium azide 作用下， 以 正己烷 、 水 为溶剂， 以76%的产率得到3-(1,2,3,4-thiatriazol-5-yl)oxazolidin-2-one
  参考文献：
  名称：

  Synthesis and Investigation of 1,2,3,4-Thiatriazol-5-ylcarbamates

  摘要：

  Methyl 1,2,3,4-thiatriazol-5-ylcarbamate (2a), ethyl 1,2,3,4-thiatriazol-5-ylcarbamate (2b), 2-butyl 1,2,3,4-thiatriazol-5-ylcarbamate (2c), allyl 1,2,3,4-thiatriazol-5-ylcarbamate (2d), and 3-(1,2,3,4-thiatriazol-5-yl)oxazolidin-2-one (2e) were synthesized with high yields by the reaction of the corresponding carbon(isothiocyanatidic) acid, alkyl esters, and sodium azide in aqueous solution. The compounds were characterized by 1H, 13C, and 15N NMR, vibrational spectroscopy (IR), and single crystal X-ray diffraction. The thermal stability was investigated by differential scanning calorimetry.

  DOI：

  10.1080/10426500903299927

文献信息

• Synthesis and Investigation of 1,2,3,4-Thiatriazol-5-ylcarbamates
  作者：Thomas M. Klapötke、Stefan M. Sproll

  DOI：10.1080/10426500903299927

  日期：2010.7.30

  Methyl 1,2,3,4-thiatriazol-5-ylcarbamate (2a), ethyl 1,2,3,4-thiatriazol-5-ylcarbamate (2b), 2-butyl 1,2,3,4-thiatriazol-5-ylcarbamate (2c), allyl 1,2,3,4-thiatriazol-5-ylcarbamate (2d), and 3-(1,2,3,4-thiatriazol-5-yl)oxazolidin-2-one (2e) were synthesized with high yields by the reaction of the corresponding carbon(isothiocyanatidic) acid, alkyl esters, and sodium azide in aqueous solution. The compounds were characterized by 1H, 13C, and 15N NMR, vibrational spectroscopy (IR), and single crystal X-ray diffraction. The thermal stability was investigated by differential scanning calorimetry.