lead citrate | 512-26-5

• 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: lead citrate
• 英文别名: citric acid ; lead (II)-hydrogencitrate；Citronensaeure; Blei(II)-hydrogencitrat；3-Carboxy-3-hydroxypentanedioate;lead(2+)；3-carboxy-3-hydroxypentanedioate;lead(2+)
• CAS: 512-26-5；14450-60-3；97065-21-9；130754-89-1；144232-59-7
• 化学式: C₆H₆O₇*Pb
• mdl: MFCD01825262
• 分子量: 397.309
• InChiKey: ALKGYDZOTXUWIR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.78
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 危险品标志：
  T,N
• 安全说明：
  S45,S53,S60,S61
• 危险类别码：
  R20/22
• WGK Germany：
  3
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 危险品运输编号：
  UN 2291 6.1/PG 3

反应信息

• 作为反应物：
  描述：

  lead citrate 以 neat (no solvent) 为溶剂， 生成 lead
  参考文献：
  名称：

  Beddal, K. A., 1966, vol. 47, p. 498 - 499

  摘要：

  DOI：
• 作为产物：
  描述：

  以 neat (no solvent) 为溶剂， 生成 lead citrate
  参考文献：
  名称：

  Heldt, W., Liebigs Annalen der Chemie, 1843, vol. 47, p. 157 - 198

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Pb: MVol.C2, 216, page 802 - 804
  作者：

  DOI：——

  日期：——
• Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution
  作者：Alexandre C. Bertoli、Ruy Carvalho、Matheus P. Freitas、Teodorico C. Ramalho、Daiana T. Mancini、Maria C. Oliveira、Amarílis de Varennes、Ana Dias

  DOI：10.1016/j.saa.2014.08.053

  日期：2015.2

  The combined use of ESI-MS, FTIR-ATR and theoretical calculations for the determination of metal-citrate (metal = Cd and Pb) structures are reported. Mass spectrometry allowed to determine the stoichiometry 1:1 and 2:1 of the complexes, corroborating the theoretical calculations. The species found in the ratio 2:1 had their molecular structures readjusted, since the deprotonation of citric acid differed from what was simulated. The calculations of thermodynamic stability (Aleq.)) for the complexes obtained by B3LYP/ LANL2DZ were more exoenergetic than those found by PM6. However, for both methods, the stability of the complexes follows a trend, that is, the lowest-energy isomers in PM6 are also the most stable in B3LYP/LANL2DZ. The infrared analysis suggested that carboxyl groups are complexation sites and hydrogen bonds can help in the stability of the complexes. The vibrational frequencies in B3LYP/LANL2DZ had a good correlation with the experimental infrared results. (c) 2014 Elsevier B.V. All rights reserved.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Pb: MVol.B1, 13.2.2.3, page 310 - 310
  作者：

  DOI：——

  日期：——
• The Reaction of Pyrophoric Lead with Oxygen
  作者：J. Charles、P. W. Kopf、S. Toby

  DOI：10.1021/j100877a023

  日期：1966.5
• Patnaik, B.; Pani, S., Journal of the Indian Chemical Society, <hi>1957</hi>, vol. 34, p. 19 - 28
  作者：Patnaik, B.、Pani, S.

  DOI：——

  日期：——