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铝(I)氯化物 | 13595-81-8

中文名称
铝(I)氯化物
中文别名
——
英文名称
aluminum monochloride
英文别名
chloroaluminium;chloroaluminum
铝(I)氯化物化学式
CAS
13595-81-8
化学式
AlCl
mdl
——
分子量
62.4345
InChiKey
IZMHKHHRLNWLMK-UHFFFAOYSA-M
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    0.31
  • 重原子数:
    2
  • 可旋转键数:
    0
  • 环数:
    0.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    0
  • 氢给体数:
    0
  • 氢受体数:
    0

ADMET

代谢
铝通过口服或吸入暴露后吸收不良,基本上不通过皮肤吸收。铝的生物利用度受到铝化合物的影响,以及存在可以与铝形成络合物并增强或抑制其吸收的饮食成分的影响。铝在血液中与各种配体结合并分布到每个器官,其中在骨骼和肺组织中浓度最高。在生物体中,铝被认为存在四种不同的形式:作为自由离子,作为低分子量络合物,作为物理结合的大分子络合物,以及作为共价结合的大分子络合物。吸收的铝主要通过尿液排出,较少部分通过胆汁排出,而未吸收的铝则通过粪便排出。(L739)
Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (L739)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 毒性总结
铝的主要靶器官是中枢神经系统和骨骼。铝与饮食中的磷结合,并影响胃肠道对磷的吸收。体内磷负荷的减少会导致骨软化(由于骨骼矿化缺陷导致的骨质疏松)和佝偻病。铝的神经毒性被认为涉及多种机制。细胞骨架蛋白功能的变化,如磷酸化、蛋白水解、运输和合成的改变,被认为是其中一个原因。铝可能通过影响血脑屏障的通透性、胆碱能活性、信号转导途径、脂质过氧化以及损害神经元谷氨酸一氧化氮-环磷酸鸟苷酸途径,以及由于类似的配位化学性质和随后的竞争性相互作用,干扰必需微量元素的代谢,从而诱导神经行为效应。有研究表明,铝与雌激素受体的相互作用增加了雌激素相关基因的表达,从而促进了乳腺癌的进展(A235),但研究尚未能够建立铝与乳腺癌风险增加之间的明确联系(A15468)。某些铝盐通过激活炎症小体来诱导免疫反应。(L739, A235, A236)
The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (A235), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (A15468). Certain aluminum salts induce immune responses by activating inflammasomes. (L739, A235, A236)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 致癌物分类
未列于国际癌症研究机构(IARC)名录。国际癌症研究机构将铝生产归类为对人类致癌(第1组),但并未指认铝本身是人类致癌物。(L135)有人提出铝制止汗剂的使用与乳腺癌风险增加之间存在关联(A235),但研究并未能确立明确的联系(A15468)。
Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (L135) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (A235), but studies have not been able to establish a clear link (A15468).
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 健康影响
铝针对神经系统,导致神经系统性能下降,并与血脑屏障功能改变有关。体内铝的积累可能导致骨骼或脑部疾病。高水平的铝与阿尔茨海默病有关。少数人对铝过敏,在接触或摄入含有铝的产品时,会经历接触性皮炎、消化紊乱、呕吐或其他症状。
Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 暴露途径
口服(L739);吸入(L739)
Oral (L739) ; inhalation (L739)
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 症状
吸入铝尘会导致咳嗽和胸部X光异常。一小部分人对铝过敏,接触含铝产品或摄入后会经历接触性皮炎、消化系统疾病、呕吐或其他症状。
Inhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (L739, L740)
来源:Toxin and Toxin Target Database (T3DB)

SDS

SDS:dbd6245286d4407d43bbab9cb227b839
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反应信息

  • 作为反应物:
    描述:
    铝(I)氯化物乙醚甲苯 为溶剂, 生成 AlSi(t-Bu)3
    参考文献:
    名称:
    铝 (I) 化合物的 27Al NMR 光谱研究:从头计算和实验
    摘要:
    我们报告了在自洽场和二阶 MOller-Plesset 扰动理论水平上使用包括原子轨道法在内的规范对各种 Al 1 化合物的 27 Al NMR 化学位移的从头计算。计算值包括迄今为止已知的铝化合物的最屏蔽 (AlCp) 和去屏蔽 (AlSi'Bu 3 ) NMR 位移之一,根据键合的分子轨道图进行合理化,并与可用的实验数据进行比较对于 Al 1 化合物
    DOI:
    10.1021/ja00059a040
  • 作为产物:
    描述:
    盐酸氢化铝 以 neat (no solvent) 为溶剂, 生成 铝(I)氯化物
    参考文献:
    名称:
    具有三重态电子基态的铝FAl(O(2))(2),ClAl(O(2))(2)和BrAl(O(2))(2)的侧面配位双超氧配合物的表征:结合了矩阵IR和量子化学研究。
    摘要:
    基质分离已用于研究AlX(X = F,Cl或Br)与O(2)的光解诱导反应。发现过氧和双过氧化合物XAlO(2)和XAl(O(2))(2)是这些反应的产物。尽管过氧物种XAlO(2)已在单独的工作中得到了解决,但我们在此集中于bissuperoxo配合物XAl(O(2))(2),据我们所知,这是此类具有Al中心的配合物的第一个示例。我们的红外光谱结果考虑了同位素取代((16)O /(18)O)与量子化学计算的联合作用,表明这些配合物中的O(2)部分是侧向协调的,从而导致总体C( 2)(v)()的对称性和3的自旋多重性。OO距离约1.366 A证明存在超氧化物单元。力常数为 略小于超氧阴离子的预期值,这表明不能简单地基于离子模型描述配合物中的键。有趣的是,观察到化合物的光诱导分子内同位素加扰过程导致XAl((16)O(2))((18)O)(2)同位素异构体部分转化为XAl((16)O(18)O)
    DOI:
    10.1021/ic020208g
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文献信息

  • An HT FFR kinetics study of the reaction between AlCl and CO2 from 1175 to 1775 K
    作者:Donald F. Rogowski、Arthur Fontijn
    DOI:10.1016/0009-2614(86)80637-6
    日期:1986.12
    Rate coefficients for the reaction A1C1 + CO2 → OAlCl + CO have been measured in a high-temperature fast-flow reactor (HT FFR). These fit the expression k(T) = 2.5 × 10−12 exp(−7550 K/T) cm3 molecule−1 s−1. The existence of a large energy barrier for this exothermic reaction is in agreement with that suggested for the OAlCl channel of the AlCl + O2 reaction. The presence of such barriers is in sharp
    已在高温快速流动反应器(HT FFR)中测量了反应A1C1 + CO 2 →OAlCl + CO的速率系数。这些符合表达式k(T)= 2.5×10 -12 exp(-7550 K / T)cm 3分子-1 s -1。对于该放热反应,存在较大的能垒与对AlCl + O 2反应的OAlCl通道所建议的能垒是一致的。此类势垒的存在与AlO与CO 2和O 2的反应形成鲜明对比。
  • Characterization of Oligomers of AlCl: Al–Cl versus Al–Al Bonding
    作者:Hans‐Jörg Himmel
    DOI:10.1002/ejic.200401016
    日期:2005.5
    of the trimer (Cs symmetry) features direct Al–Al bonds, two terminal Al–Cl bonds, and one bridging Cl atom. A weak, isotopically structured IR band can be assigned to the antisymmetric ν(Al–Clt) mode of this trimer (Clt denotes a terminal Cl atom). The enthalpy change for each of the oligomerization steps has been calculated. For the dimerization of AlCl to give Al2Cl2, the Gibbs energy change was
    AlCl 的低聚物已被表征。通过使用基质隔离技术,大量生成了具有 D2h 对称环结构的二聚体 Al2Cl2,并通过其红外和拉曼光谱结合量子化学计算进行了分析。还评估了三聚体和四聚体的结构。一个令人惊讶的结果是三聚体的最小能量结构(Cs 对称性)具有直接的 Al-Al 键、两个末端 Al-Cl 键和一个桥连 Cl 原子。一个弱的、同位素结构的 IR 带可以分配给该三聚体的反对称 ν(Al–Clt) 模式(Clt 表示末端 Cl 原子)。计算了每个低聚步骤的焓变。对于 AlCl 的二聚反应得到 Al2Cl2,吉布斯能量变化计算为不同压力下温度的函数。结果证明,至少在实验条件下,Al2Cl2 二聚体和任何更高级的低聚物都不以显着量存在于气相中。热力学性质表明,基质隔离代表了生成和表征这些物种的最佳方法。根据实验结果,AlCl 二聚的势垒应接近于零。(© Wiley-VCH Verlag GmbH
  • Al<sub>22</sub>Cl<sub>20</sub>·12L (L = THF, THP):  The First Polyhedral Aluminum Chlorides
    作者:Christoph Klemp、Michael Bruns、Jürgen Gauss、Ulrich Häussermann、Gregor Stösser、Leo van Wüllen、Martin Jansen、Hansgeorg Schnöckel
    DOI:10.1021/ja004022x
    日期:2001.9.1
    Aluminum subhalides of the type Al22X20. 12L (X = Cl, Br; L = THF, THP) are the only known representatives of polyhedral aluminum subhalides and exhibit interesting multicenter bonding properties. Herein, we report on the synthesis and structural investigation of the first chlorides of this type. Additional investigations applying solid-state Al-27 NMR (MAS), XPS (of Al4Cp*(4) and Al22X20. 12L), and quantum chemical calculations shed more light upon the structure of the molecules and possible Al modifications.
  • Aluminum(I) and Gallium(I) Compounds: Syntheses, Structures, and Reactions
    作者:Carsten Dohmeier、Dagmar Loos、Hansgeorg Schnöckel
    DOI:10.1002/anie.199601291
    日期:1996.2.2
    AbstractBy the end of the last century there were already the first indications of the possible existence of Al1 halides. However, it was only through the pioneering works of W. Klemm, who would have celebrated his 100th birthday on January 6, 1996, that detailed spectroscopic investigations became possible. Since the end of the 1970s the reactivity of AlX and GaX species in solid noble gases has been confirmed by numerous examples. In recent years formally monovalent Al and Ga species have been successfully synthesized on a preparative scale. In addition to the first halides, organometallic compounds with metal–metal bonds have been isolated and investigated with regard to their chemical properties. The fundamental importance of such species has been documented in this journal among others in the form of two highlight articles in which experimental and theoretical aspects have been examined with examples, and parallels and differences with respect to boron chemistry have been illustrated. This review is intended to give an account of the chronological development of this research area over the last few years, but an attempt is also made to categorize the experimental results achieved not only with respect to structure, thermodynamics, and reactivity, but also with the aid of quantum chemical calculations and by comparative considerations.
  • Microwave spectra of metal chlorides produced using laser ablation
    作者:Kristine D. Hensel、Christian Styger、Wolfgang Jäger、A. J. Merer、M. C. L. Gerry
    DOI:10.1063/1.465141
    日期:1993.9
    An apparatus has been constructed to produce metal compounds using laser ablation and to investigate their rotational spectra with a microwave Fourier transform (MWFT) cavity spectrometer. The first three such compounds that have been studied are silver chloride, aluminum (I) chloride, and copper (I) chloride, produced by ablation of silver, aluminum, and copper rods in the presence of chlorine gas, using a Q-switched Nd:YAG laser (532 nm). The high resolution and sensitivity available with the MWFT cavity spectrometer have permitted the first determination of nuclear spin–rotation coupling constants for AlCl and CuCl. These constants have been used to examine the electronic structures of the molecules. Values of the rotational and nuclear quadrupole coupling constants have also been improved for the three metal chlorides.
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