1,4-苯双磷酸 | 880-68-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1,4-苯双磷酸
• 中文别名: 1,4-苯二膦酸
• 英文名称: 1,4-phenylenebis(phosphonic acid)
• 英文别名: 1,4-benzenediphosphonic acid；1,4-phenylene diphosphonic acid；(4-phosphonophenyl)phosphonic Acid
• CAS: 880-68-2
• 化学式: C₆H₈O₆P₂
• mdl: MFCD00475582
• 分子量: 238.073
• InChiKey: JHDJUJAFXNIIIW-UHFFFAOYSA-N

物化性质

• 熔点：
  275 °C
• 沸点：
  580.4±60.0 °C(Predicted)
• 密度：
  1.80±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  6

安全信息

• 危险等级：
  8
• 海关编码：
  2931900090
• WGK Germany：
  3
• 危险品运输编号：
  UN 3261
• 储存条件：
  存放于惰性气体中，避免接触湿气（吸湿）。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,4-Benzenebisphosphonic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,4-Benzenebisphosphonic acid
CAS number: 880-68-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C6H8O6P2
Molecular weight: 238.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,4-苯双磷酸 在 lithium carbonate 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  1,4-亚苯基双膦酸酯、A[HO3PC6H4PO3H2]（A=Li、K、Rb、Cs、Tl、Ag 和 NH4）的合成和表征以及 1,4-亚苯基双膦酸的晶体结构

  摘要：

  合成了七个单价离子的 1,4-亚苯基双膦酸盐 A(HO3PC6H4PO3H2)（A = Li、K、Rb、Cs、Tl、Ag 和 NH4），并通过单晶 X 射线衍射、光谱和热方法表征。这些化合物和报道的钠类似物有四种结构类型。钠化合物、一维锂化合物和柱状层状铯化合物具有不同的结构类型，而钾、铷、铊、铵和银化合物具有柱状梯状结构。它们在 120–270 °C 的范围内进行初始热分解。此外，确定了 1,4-亚苯基双膦酸的单晶 X 射线结构。

  DOI：

  10.1002/zaac.201500520
• 作为产物：
  描述：

  tetramethyl 1,4-phenylenebis(phosphonate) 在 盐酸 作用下， 以 水 为溶剂， 反应 12.0h， 以100%的产率得到1,4-苯双磷酸
  参考文献：
  名称：

  通过紫外线诱导的光 Arbuzov 反应形成环芳基和芳基卤化物的 C-P 键：膦酸盐接枝支架的多功能入口

  摘要：

  一种新的通用方法，用于通过紫外诱导的光 Arbuzov 反应与亚磷酸三甲酯形成（杂）芳基卤化物的 C-P 键，在温和的反应条件下获得不同的膦酸酯接枝芳烃、杂芳烃和共面堆叠的环芳烃，而无需开发了对催化剂、添加剂或碱的需求。UV 诱导的光 Arbuzov 协议具有广泛的合成范围，具有大的官能团兼容性，例如 30 多种衍生物。除了单膦酸盐外，二膦酸盐和三膦酸盐的收率也很高。温和和不含过渡金属的反应条件巩固了该方法合成药物相关化合物和超分子纳米结构材料前体的潜力。

  DOI：

  10.1039/d2ra00094f

文献信息

• Cerium(IV) phenylphosphonates and para-substituted phenylphosphonates: preparation and characterization
  作者：K. Melánová、L. Beneš、J. Svoboda、V. Zima、M. Trchová、M. Vlček、N. Almonasy

  DOI：10.1007/s10847-017-0701-0

  日期：2017.4

  Cerium(IV) phenylphosphonates and 4-substituted phenylphosphonates were prepared by reaction of a cerium(IV) salt with corresponding acids (phenylphosphonic, 4-carboxyphenylphosphonic, 4-sulfamoylphenylphosphonic, 1,4-benzenediphosphonic, 1,4-biphenyldiphosphonic and 4-sulfophenylphosphonic acid) and characterized by elemental analysis, energy-dispersive X-ray analysis, TGA, powder X-ray diffraction

  通过铈 (IV) 盐与相应的酸（苯基膦酸、4-羧基苯基膦酸、4-氨磺酰基苯基膦酸、1,4-苯二膦酸、1,4-联苯二膦酸和 4-磺基苯基膦酸）反应制备铈 (IV) 苯基膦酸酯和 4-取代苯基膦酸酯酸）并通过元素分析、能量色散 X 射线分析、TGA、粉末 X 射线衍射和红外光谱表征。可以根据反应条件制备三种不同的苯基膦酸铈。另一方面，无论反应条件如何变化，在每个 4-取代膦酸酯体系中仅形成一种化合物。所有三种苯基膦酸酯，4-羧基苯基膦酸酯和4-氨磺酰基苯基膦酸酯分层，有机部分位于金属膦酸酯层平面的下方和上方，官能团位于有机部分的末端。4-磺基苯基膦酸酯、1,4-苯二膦酸酯和4,4'-联苯基二膦酸酯形成柱状结构。由于其层间空间中存在游离羧基，4-羧基苯基膦酸铈能够嵌入脂肪胺。
• Synthetic and structural investigations of mercurous and mercuric organophosphonates and phenylarsonates
  作者：Nitin Balkrushna Padalwar、Kanamaluru Vidyasagar

  DOI：10.1016/j.jssc.2016.08.012

  日期：2016.11

  infrared and Raman spectroscopic methods: Hg2(HO3PC6H5)2(1), Hg2(HO3P(C6H4)PO3H)(2), Hg2(HO3P(C6H4)2PO3H)(3), Hg2(HO3P(CH2)4PO3H)(4), Hg2(O3PC6H5)·H2O(5), (Hg2)2(O3P(CH2)2PO3)(6), (Hg2)2(O3P(CH2)3PO3)(7), Hg(O3PC6H5)·H2O(8), Hg(O3PCH2C6H5)·H2O(9), Hg(O3AsC6H5)·H2O(10), Hg3(O3AsC6H5)2(HO3AsC6H5)2(11) and (Hg2)Hg3(O3P(C6H4)PO3)2·2H2O(12). Compounds 1–7 are the first examples of mercurous phosphonates

  摘要 通过单晶 X 射线衍射、13C 和 31P 核磁共振、红外和拉曼光谱方法分离和表征了以下 12 种汞和汞有机膦酸盐、双/二膦酸盐和苯胂酸盐：Hg2(HO3PC6H5)2(1)、Hg2 (HO3P(C6H4)PO3H)(2), Hg2(HO3P(C6H4)2PO3H)(3), Hg2(HO3P(CH2)4PO3H)(4), Hg2(O3PC6H5)·H2O(5), (Hg2)2( O3P(CH2)2PO3)(6), (Hg2)2(O3P(CH2)3PO3)(7), Hg(O3PC6H5)·H2O(8), Hg(O3PCH2C6H5)·H2O(9), Hg(O3AsC6H5)· H2O(10)、Hg3(O3AsC6H5)2(HO3AsC6H5)2(11) 和 (Hg2)Hg3(O3P(C6H4)PO3)2·2H2O(12)。化合物 1-7 是亚汞膦酸盐和二/二膦酸盐的第一个例子。它们包含
• Thorium and uranium diphosphonates: Syntheses, structures, and spectroscopic properties
  作者：Pius O. Adelani、Thomas E. Albrecht-Schmitt

  DOI：10.1016/j.jssc.2012.04.017

  日期：2012.8

  using 1,4-benzenebisphosphonic acid as ligand. The crystal structures of these compounds were determined by single crystal X-ray diffraction. Thbbp-1 and Thbbp-2 contain seven-coordinate Th(IV) within ThO6F and ThO7 units with capped trigonal prismatic and capped octahedral geometries, respectively. U4bbp is isotypic with Thbbp-2. The structure of U6bbp contains U(VI) is the common seven-coordinate pentagonal

  四种新的di和铀二膦酸盐化合物，[H 3 O] Th 2 [C 6 H 4（PO 3）2 ] 2 F}（Thbbp-1），An 2 （O 3 PC 6 H 4 PO 3 H）2 [C 6 H 4（PO 3 H）2 ]} [An = Th（IV），U（IV）]（Thbbp-2）/（U4bbp）和[（C 2 H 5）（CH 3）3 N] [（UO 2）以1，4-苯二膦酸为配体水热合成了3（O 3 PC 6 H 4 PO 3 H）2 F（H 2 O）]（U6bbp）。这些化合物的晶体结构通过单晶X射线衍射确定。Thbbp-1和Thbbp-2在ThO 6 F和ThO 7单元中分别包含七个坐标的Th（IV），分别具有加盖的三角棱柱和加盖的八面体几何形状。U4bbp与Thbbp-2是同型的。U6bbp的结构 包含U（VI）是常见的七坐标五边形双锥。
• Efficient Energy and Electron Transfer between Donor and Acceptor Chromophores in Aluminophosphate Hybrid Materials
  作者：Chih-Yuan Lo、Chih-Hsien Chen、Tim W. T. Tsai、Long Zhang、Tsong-Shin Lim、Wunshain Fann、Jerry C. C. Chan、Tien-Yau Luh

  DOI：10.1002/jccs.201000078

  日期：2010.6

  organic‐inorganic hybrid materials (OIHMs) having one or a combination of two chromophores in different ratios are obtained from the aryl phosphonic acid and aluminum lactate via sol gel process. The structures of these OIHMs are analyzed by the 27Al and 31P NMR. The fluorescence resonance energy transfer (FRET) as well as photoinduced electron transfer (PET) between donor and acceptor chromophores in these

  通过溶胶凝胶法从芳基膦酸和乳酸铝获得具有不同比例的一种或两种生色团的组合的第一有机-无机杂化材料（OIHM）。这些OIHM的结构通过27 Al和31 P NMR进行分析。研究了这些杂化材料中供体和受体生色团之间的荧光共振能量转移（FRET）以及光致电子转移（PET），效率分别高达97％和93％。
• Mesoporous crystalline solid compound of a diphosphonate/phosphite of a
  申请人：Eniricerche S.p.A.

  公开号：US05166380A1

  公开（公告）日：1992-11-24

  The present invention discloses a compound comprising a diphosphonate/phosphite of a tetravalent metal: M[(O.sub.3 P--R--PO.sub.3).sub.1-(x+y) (HPO.sub.3).sub.2X (O.sub.3 P--R--PO.sub.3 H.sub.2).sub.2y ] (where M, R, x and y have the meaning given in the description), in the form of a crystalline solid with an alpha-type lamellar structure with a distance between layers of 7.4 to 20.ANG. (depending on the dimensions of radical R), a BET surface area of 250 to 400m.sup.2 /g, and porosity within the mesopore range, with at least 50% of the pores measuring 20 to 30.ANG.. The compound, depending on the radical R used, may or may not have microporosity in the region between layers. Such a diphosphonate/phosphite of a tetravalent metal is obtained by reaction between diphosphonic acid, phosphorous acid and an oxyhalide of a tetravalent metal, in a solvent comprising dimethyl-sulphoxide/water containing hydrofluoric acid.

  本发明公开了一种化合物，包括四价金属的二膦酸酯/亚磷酸酯：M[(O.sub.3 P--R--PO.sub.3).sub.1-(x+y) (HPO.sub.3).sub.2X (O.sub.3 P--R--PO.sub.3 H.sub.2).sub.2y ]（其中M、R、x和y的含义如描述中所述），以α型层状结构的晶体固体形式存在，层间距为7.4至20埃（取决于基团R的尺寸），BET比表面积为250至400平方米/克，孔隙度在介孔范围内，至少50%的孔隙直径为20至30埃。该化合物根据所使用的基团R可能具有或不具有层间区域的微孔度。这种四价金属的二膦酸酯/亚磷酸酯是通过二膦酸、磷酸和四价金属的氧卤化物在含有二甲基亚砜/水和氢氟酸的溶剂中反应而得到的。