氟化锂 | 13595-82-9

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 后过渡金属盐
• 中文名称: 氟化锂
• 英文名称: aluminium fluoride
• 英文别名: Aluminium monofluoride；fluoroaluminum
• CAS: 13595-82-9
• 化学式: AlF
• 分子量: 45.9799
• InChiKey: APURLPHDHPNUFL-UHFFFAOYSA-M

物化性质

• 沸点：
  800 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.04
• 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：
  1

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

未列入国际癌症研究机构(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)，但并未将铝本身视为人类致癌物。(L135)有人提出铝制抗汗剂的使用与乳腺癌风险增加之间存在关联(A235)，但研究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)

反应信息

• 作为反应物：
  描述：

  氟化锂 以 gaseous matrix 为溶剂， 生成 Fluoroaluminum(1+)
  参考文献：
  名称：

  Neon matrix ESR and CI theoretical investigation of AlF+; photoionization of AlF from thermal and laser sputtering generation methods

  摘要：

  DOI：

  10.1021/ja00277a003
• 作为产物：
  描述：

  氟化铝 在 Ca 作用下， 以 neat (no solvent) 为溶剂， 生成 氟化锂
  参考文献：
  名称：

  Neon matrix ESR and CI theoretical investigation of AlF+; photoionization of AlF from thermal and laser sputtering generation methods

  摘要：

  DOI：

  10.1021/ja00277a003

文献信息

• Characterization of the Side-On Coordinated Bissuperoxo Complexes of Aluminum FAl(O₂)₂, ClAl(O₂)₂, and BrAl(O₂)₂ with Triplet Electronic Ground States:  A Combined Matrix IR and Quantum Chemical Study
  作者：Jan Bahlo、Hans-Jörg Himmel、Hansgeorg Schnöckel

  DOI：10.1021/ic020208g

  日期：2002.8.1

  centers. Our IR spectroscopic results taking in the effect of isotopic substitution ((16)O/(18)O) allied with quantum chemical calculations show that the O(2) moieties in these complexes are side-on coordinated, leading to an overall C(2)(v)() symmetry of the complexes and a spin multiplicity of 3. The O-O distance of about 1.366 A argues for the presence of superoxide units. The force constants are, however

  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）
• Infrared diode laser spectra of the Δv = 1 band of AIF and the Δv = 2 band of KF
  作者：A.G. Maki、F.J. Lovas

  DOI：10.1016/0022-2852(82)90240-5

  日期：1982.9

  Abstract High-resolution diode laser spectra of AIF and of KF were measured between 827 and 855 cm −1 . Measurements were made on the v = 1-0, 2-1, and 3-2 transitions of AIF at temperatures between 1000 and 1190 K. The band centers were determined to be at 792.6882 ± 0.0004 cm −1 , 783.1633 ± 0.0004 cm −1 , and 773.7534 ± 0.0007 cm −1 , respectively. For KF, temperatures between 1150 and 1250 K were

  摘要 AIF 和 KF 的高分辨率二极管激光光谱在 827 到 855 cm -1 之间测量。在 1000 和 1190 K 之间的温度下对 AIF 的 v = 1-0、2-1 和 3-2 跃迁进行测量。带中心被确定为 792.6882 ± 0.0004 cm -1 、783.1633 ± 0.0004 cm - 1 和 773.7534 ± 0.0007 cm -1 分别。对于 KF，1150 和 1250 K 之间的温度用于测量 v = 2-0、3-1 和 4-2 跃迁，其中带中心被确定为 837.9702 ± 0.0003 cm -1 、828.3966 ± 0.0003 cm -1 和 818.9350 ± 0.0005 cm -1 。这些红外测量与其他人报告的微波测量相结合，以获得 AIF 和 KF 的新 Dunham 常数。ω e , Be , 的值
• A study of aluminium monofluoride and aluminium trifluoride by high-temperature photoelectron spectroscopy
  作者：J.M. Dyke、C. Kirby、A. Morris、B.W.J. Gravenor、R. Klein、P. Rosmus

  DOI：10.1016/0301-0104(84)85286-6

  日期：1984.8

  The Hel photoelectron spectrum of gaseous AIF(X1Σ+) has been recorded and the first three cationic states have been assigned with the aid of PNO/CEPA calculations. The first band shows vibrational structure and analysis of the component separations and relative intensitives leads to values of ωc = 1040 ± 40 cm−1 and rc = 1.59 ± 0.01 Å in the AIF+ (X2Σ+) state; the corresponding theoretical values are

  气态AIF的紫外光电子谱（X 1 Σ +）已经被记录和第一三种阳离子状态已被分配有PNO / CEPA计算的助剂。组分分离和相对intensitives导致的值的第一频带节目振动结构和分析ω c ^ = 1040±40厘米-1和- [R C ^ = 1.59±0.01埃的AIF +（X 2 Σ +）状态; 相应的理论值为960 cm -1和1.60Å。第一绝热电离电势为9.73±0.01 eV，可确定许多先前观察到的AIF里德堡态的量子缺陷δ。还获得了气态AIF 3的Hel光电子能谱。它是根据从头算的分子轨道计算并与相应的BF 3光谱进行比较分配的。
• Kinetics of the Reaction Al + SF₆ in the Temperature Range 499−813 K
  作者：James K. Parker、Nancy L. Garland、H. H. Nelson

  DOI：10.1021/jp012895n

  日期：2002.1.1

  Rate constants as a function of temperature for the reaction Al + SF6 have been measured under pseudo-first-order conditions. Laser-induced fluorescence was used to monitor the relative concentrations of either the reactant Al or the primary product AlF. The measured rate constants are described by the expression k(T) = 6.8 (+/-2.2) x 10(-10) exp(-(4780 +/- 200 K)/T) cm(3) molecule(-1) s(-1) over the range 499-813 K. Ab initio and density functional calculations at the MP2(FC) and BH&HLYP levels have been used to model the potential energy surface for this reaction. Calculated rate constants are in good agreement with experimental 9 observations.
• Ahlrichs, R.; Zhengyan, Lin; Schnoeckel, H., Zeitschrift fur Anorganische und Allgemeine Chemie
  作者：Ahlrichs, R.、Zhengyan, Lin、Schnoeckel, H.

  DOI：——

  日期：——