iron(III) arsenate | 1096252-41-3

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属氧阴离子化合物
• 英文名称: iron(III) arsenate
• 英文别名: iron(III) orthoarsenate；ferric arsenate；Fe(arsenate)；iron(3+);arsorate
• CAS: 1096252-41-3
• 化学式: AsO₄*Fe
• 分子量: 194.766
• InChiKey: BMWMWYBEJWFCJI-UHFFFAOYSA-K

物化性质

• 物理描述：
  Ferric arsenate is a green or brown powder. It is insoluble in water. It is toxic by ingestion and inhalation and is a strong irritant. It is used in the manufacture of insecticides.
• 颜色/状态：
  The solid is a green or brown powder.
• 溶解度：
  The solubility of ferric arsenate (FeAsO4) was studied at 25-73 °C and pH 3.5-11 with regard to removal of arsenic from waste waters; solubility is negligible in neutral soln. However, it was 4.4X10-6 and 3.8X10-2 g-ion/L at 73 °C and pH 3 and 11, respectively.
• 分解：
  Dangerous when heated to decomp ... It emits toxic fumes of arsenic /srp: including arsine/. /Arsenic cmpd/

计算性质

• 辛醇/水分配系数(LogP)：
  -4.07
• 重原子数：
  6
• 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：
  86.2
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

砒霜主要通过吸入或摄入被吸收，较少程度上通过皮肤接触。然后它被分布到全身，如果需要，它会被还原成亚砷酸盐，然后通过亚砷酸盐甲基转移酶甲基化成单甲基砷（MMA）和二甲基硅酸（DMA）。砒霜及其代谢物主要通过尿液排出。已知砒霜能诱导金属结合蛋白金属硫蛋白，通过绑定砒霜和其他金属并使其生物活性失效，以及作为抗氧化剂的作用，从而减少砒霜和其他金属的有毒效果。

Arsenic is absorbed mainly by inhalation or ingestion, as to a lesser extent, dermal exposure. It is then distributed throughout the body, where it is reduced into arsenite if necessary, then methylated into monomethylarsenic (MMA) and dimethylarsenic acid (DMA) by arsenite methyltransferase. Arsenic and its metabolites are primarily excreted in the urine. Arsenic is known to induce the metal-binding protein metallothionein, which decreases the toxic effects of arsenic and other metals by binding them and making them biologically inactive, as well as acting as an antioxidant. (L20)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

砒霜及其代谢物通过多种机制干扰ATP的产生。在柠檬酸循环层面，砒霜抑制了丙酮酸脱氢酶，并通过与磷酸竞争解耦了氧化磷酸化，从而抑制了与能量相关的NAD+还原、线粒体呼吸和ATP合成。过氧化氢的产生也增加了，这可能会形成活性氧物种和氧化应激。砒霜的致癌性受到砒霜与微管蛋白结合的影响，导致非整倍体、多倍体和有丝分裂停滞。其他砒霜蛋白靶点的结合也可能导致DNA修复酶活性改变、DNA甲基化模式改变和细胞增殖。

Arsenic and its metabolites disrupt ATP production through several mechanisms. At the level of the citric acid cycle, arsenic inhibits pyruvate dehydrogenase and by competing with phosphate it uncouples oxidative phosphorylation, thus inhibiting energy-linked reduction of NAD+, mitochondrial respiration, and ATP synthesis. Hydrogen peroxide production is also increased, which might form reactive oxygen species and oxidative stress. Arsenic's carginogenicity is influenced by the arsenical binding of tubulin, which results in aneuploidy, polyploidy and mitotic arrests. The binding of other arsenic protein targets may also cause altered DNA repair enzyme activity, altered DNA methylation patterns and cell proliferation. (T1, A17)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌性证据

A1：确认的人类致癌物。/砷和无机砷化合物，如As/

A1: Confirmed human carcinogen. /Arsenic and inorganic compounds, as As/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

致癌性分类：1）人类证据：充分；2）动物证据：有限。对人类致癌风险的总体评估为第1组：对人类致癌。/砷和砷化合物/

Classification of carcinogenicity: 1) evidence in humans: sufficient; 2) evidence in animals: limited. Overall summary evaluation of carcinogenic risk to humans is Group 1: Carcinogenic to humans. /Arsenic and arsenic compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

分类：A；人类致癌物。分类依据：基于足够的人类数据。在主要通过吸入暴露的多个人类群体中观察到了肺癌死亡率的增加。此外，在饮用富含无机砷的饮用水的人群中，观察到多种内部器官癌症（肝脏、肾脏、肺和膀胱）的死亡率增加，以及皮肤癌发病率的增加。人类致癌性数据：充足。动物致癌性数据：不足。/无机砷/ /基于先前的分类系统/

CLASSIFICATION: A; human carcinogen. BASIS FOR CLASSIFICATION: Based on sufficient evidence from human data. An increased lung cancer mortality was observed in multiple human populations exposed primarily through inhalation. Also, increased mortality from multiple internal organ cancers (liver, kidney, lung, and bladder) and an increased incidence of skin cancer were observed in populations consuming drinking water high in inorganic arsenic. HUMAN CARCINOGENICITY DATA: Sufficient. ANIMAL CARCINOGENICITY DATA: Inadequate. /Inorganic Arsenic/ /based on former classification system/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌物分类

1, 对人类致癌。

1, carcinogenic to humans. (L135)

来源:Toxin and Toxin Target Database (T3DB)

反应信息

• 作为反应物：
  描述：

  iron(III) arsenate 在 KCN 作用下， 生成 iron(III) arsenide
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Fe: MVol.A8, 30.4.3, page 1801 - 1802

  摘要：

  DOI：
• 作为产物：
  描述：

  [4,4'-bpyH2]3[Fe9(H2O)6F3(HAsO4)12(AsO4)2]*2H2O 以 neat (no solvent) 为溶剂， 生成 iron(III) arsenate
  参考文献：
  名称：

  新型柱状叠层砷酸铁（III）[4,4'-bpyH2] 3 [Fe9（H2O）6F3（HAsO4）12（AsO4）2] .2H2O的合成，结构和磁性。

  摘要：

  在4,4'-联吡啶作为模板剂的条件下，合成了三维砷酸铁[4,4'-bpyH2] 3 [Fe9（H2O）6F3（HAsO4）12（AsO4）2] .2H2O，1水热条件。该结构由与HAsO4和AsO4单元连接的FeO6，FeO3F3八面体单元形成，形成一维和二维单元，其中一维单元充当支柱。值得注意的是，在一维单元中存在面共享的Fe二聚体单元。详细的磁性研究表明了两种可能的磁性相互作用：该层内的反铁磁相互作用以及在非常低的温度下通过Fe-二聚体单元形成的层之间的弱铁磁极化。

  DOI：

  10.1021/jp0749625
• 作为试剂：
  描述：

  二氧化硫 、 氧气 在 iron(III) arsenate 作用下， 生成 三氧化硫
  参考文献：
  名称：

  Kroeger, C., Chemiker-Zeitung, 1937, vol. 61, p. 888 - 890

  摘要：

  DOI：

文献信息

• Iron arsenate frameworks
  作者：Seth B. Wiggin、Robert W. Hughes、Daniel J. Price、Mark T. Weller

  DOI：10.1039/b702847d

  日期：——

  Six new iron arsenate framework structures, Fe2As2O7·2H2O, [Fe6As8O32H4]2−(1,4-butanediamininium2+)·2H2O, [Fe4As6O22H2]2−(piperazinium2+), [Fe5As5O24H4]2−(piperazinium2+)·2H2O, [Fe6As7O31H5]2−(dabco2+) and LiFeAsO4OH have been synthesised under hydrothermal conditions. Incorporation of the amine cation templates leads to more open framework geometries and, in contrast to iron phosphates which have topologies based on PO4 tetrahedra, the iron arsenate structures typically contain protonated As(O,OH)4 units. The magnetic properties of the iron arsenates studied show Curie–Weiss behaviours with maxima in the χ(T) vs.T plots in the range 10–50 K.

  合成了六种新的铁砷酸盐框架结构，分别为Fe2As2O7·2H2O, [Fe6As8O32H4]2−(1,4-丁二胺钠2+)·2H2O, [Fe4As6O22H2]2−(哌嗪钠2+), [Fe5As5O24H4]2−(哌嗪钠2+)·2H2O, [Fe6As7O31H5]2−(dabco2+)和LiFeAsO4OH，这些结构是在水热条件下合成的。胺阳离子模板的加入导致框架几何形状更加开放，与基于PO4四面体的铁磷酸盐相比，铁砷酸盐结构通常包含质子化的As(O,OH)4单元。研究显示，所研究的铁砷酸盐的磁性质表现出居里-魏斯行为，在10–50 K范围内的χ(T)与T图中出现最大值。
• Mild hydrothermal synthesis, crystal structure, thermal behavior, spectroscopic and magnetic properties of the (NH4)[Fe(AsO4)1−x(PO4)xF] (x=0.3, 0.6, 0.8) series. Thermal transformation of (NH4)[Fe(AsO4)0.7(PO4)0.3F] into the textural porous orthorhombic Fe(AsO4)0.7(PO4)0.3
  作者：Teresa Berrocal、José L. Mesa、José L. Pizarro、Begoña Bazán、Luis Lezama、María I. Arriortua、Teófilo Rojo

  DOI：10.1016/j.jssc.2009.01.026

  日期：2009.4

  The (NH4)[Fe(AsO4)1−x(PO4)xF] (x=0.3, 0.6, 0.8) series of compounds has been synthesized under mild hydrothermal conditions. The compounds crystallize in the orthorhombic Pna21 space group, with the unit-cell parameters a=13.1718(1), b=6.5966(6), c=10.797(1) Å for x=0.3; a=13.081(1), b=6.5341(6), c=10.713(1) Å for x=0.6 and a=13.0329(9), b=6.4994(4), c=10.6702(6) Å for x=0.8, with the volumes 938.6(1)

  （NH 4）[Fe（AsO 4）1- x（PO 4）x F]（x = 0.3，0.6，0.8）系列化合物是在温和的水热条件下合成的。化合物在正交晶体Pna 2 1空间群中结晶，单位晶格参数a = 13.1718（1），b = 6.5966（6），c = 10.797（1），其中x = 0.3；一个= 13.081（1），b = 6.5341（6），C ^ = 10.713（1）。一种用于X = 0.6和一个= 13.0329（9），b = 6.4994（4），Ç = 10.6702（6）一种用于X = 0.8，与所述卷938.6（1），915.7（1）和903.8（1）埃3，分别与Ž = 8。在空气气氛下于465°C加热的（NH 4）[Fe（AsO 4）0.7（PO 4）0.3 F]单晶保留为单晶，其组成变为Fe（AsO 4）0.7（PO 4）0.3。后一个阶段属于正交晶体的伊玛目空间组，其晶胞参数a
• Partial frustration of magnetic order in synthetic angelellite, Fe4As2O11 †
  作者：Jon P. Wright、Abbie C. McLaughlin、J. Paul Attfield

  DOI：10.1039/b005350n

  日期：——

  The antiferromagnetic structure of Fe4As2O11 has been solved from neutron powder diffraction data below the Neel temperature of 159 K. A 2a × b × c magnetic supercell is adopted and the two crystallographically distinct Fe3+ sites order with different critical exponents and with saturated magnetic moments of 3.34(2) and 4.37(2) μB. The large difference between these magnetic moments reflects differing degrees of frustration at the two sites. Structural refinement using high resolution powder neutron diffraction data confirms the structural model previously reported and no evidence for the presence of an OH group associated with a very short Fe–O distance of 1.76(2) Å is found.

  Fe4As2O11 的反铁磁结构已从 159 K 尼尔温度以下的中子粉末衍射数据中解析出来。采用 2a × b × c 磁性超晶胞，两个晶体学上不同的 Fe3+ 位序具有不同的临界指数，饱和磁矩为 3.34 (2) 和 4.37(2) μB。这些磁矩之间的巨大差异反映了两个地点不同程度的挫败感。使用高分辨率粉末中子衍射数据进行的结构细化证实了先前报道的结构模型，并且没有发现与 1.76(2) Å 的极短 Fe-O 距离相关的 OH 基团存在的证据。
• Helimagnetic order in ferric arsenate, FeAsO₄
  作者：J B Forsyth、J P Wright、M D Marcos、J P Attfield、C Wilkinson

  DOI：10.1088/0953-8984/11/6/011

  日期：1999.2.15

  High-resolution time of flight neutron powder diffractometry has been used to determine the antiferromagnetic structure of ferric arsenate at 4.2 K. The structure is incommensurate with a magnetic propagation vector (0.04994(3), 0, -0.24725(2)) in the a*-c* plane of the monoclinic unit cell. The spins of 4.01(2) µB on the Fe3+ ions rotate in a plane containing b* and making an angle of 34.1(7)° to

  高分辨率飞行时间中子粉末衍射法已被用于确定砷酸铁在 4.2 K 的反铁磁结构。该结构与 a 中的磁传播矢量 (0.04994 (3), 0, -0.24725 (2)) 不相称* -c * 单斜晶胞的平面。Fe3 + 离子上 4.01 (2) µB 的自旋在包含 b * 的平面中旋转，并在 β 钝角中与 [001] 成 34.1 (7) ° 角。该结构表明，主要的反铁磁耦合是通过四面体砷酸盐基团连接的 Fe3 + 离子之间，从而形成受挫的交换网络。
• Structural characterization, thermal, spectroscopic and magnetic studies of the (C3H12N2)0.75[Mn1.50IIFe1.50III(AsO4)F6] and (C3H12N2)0.75[Co1.50IIFe1.50III(AsO4)F6] compounds
  作者：B. Bazán、J.L. Mesa、A. Peña、E. Legarra、J.L. Pizarro、M.I. Arriortua、T. Rojo

  DOI：10.1016/j.materresbull.2007.05.016

  日期：2008.5

  symmetry. The calculated Dq and B-Racah parameters for the cobalt(II) phase are 710 and 925 cm −1 , respectively. The ESR spectra of compound 1 maintain isotropic with variation in temperature, being g = 1.99. Magnetic measurements for both compounds indicate that the main magnetic interactions are antiferromagnetic in nature. However, at low temperatures small ferromagnetic components are detected, which

  摘要 (C 3 H 12 N 2 ) 0.94 [Mn 1.50 Fe 1.50 III (AsO 4 )F 6 ] 和 (C 3 H 12 N 2 ) 0.75 [Co 1.50 Fe 1.50 III (AsO 4 )F 6 ] 化合物 1 和2 是在温和的水热条件下合成的。这些相与 (C 3 H 12 N 2 ) 0.75 [Fe 1.5 II Fe 1.5 III (AsO 4 )F 6 ] 同构。这些化合物在正交伊玛目空间群中结晶。使用 FULPROOF 程序的模式匹配程序计算的晶胞参数，从铁（II），（III）相的晶胞参数开始，为：a = 7.727(1) A, b = 11.047(1) A , c = 13.412(1) A for 1 and a = 7.560(1) A, b = 11.012(1) A, c = 13.206(1) A for 2，两种化合物中的 Z =