potassium 4-nitrophenyl sulfate | 6217-68-1

• 物质功能分类: 有机原料 - 有机金属类化合物 - 有机钾
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: potassium 4-nitrophenyl sulfate
• 英文别名: potassium p-nitrophenyl sulfate；Potassium p-Nitrophenyl Sulphate；potassium;(4-nitrophenyl) sulfate
• CAS: 6217-68-1
• 化学式: C₆H₄NO₆S*K
• 分子量: 257.265
• InChiKey: BITVAZYUWRLLCN-UHFFFAOYSA-M

物化性质

• 熔点：
  246-250 °C(lit.)
• 溶解度：
  可微溶于水
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  -2.56
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  121
• 氢给体数：
  0
• 氢受体数：
  6

ADMET

毒理性

• 副作用

高铁血红蛋白血症 - 血液中高铁血红蛋白含量增加；该化合物被归类为次要的毒性效应。

Methemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2920909090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  -20℃下应避光、存于阴凉干燥处并密封保存。

SDS

Name:	4-Nitrophenyl Sulfate Potassium Salt Monohydrate 99+% Material Safety Data Sheet
Synonym:	P-Nitrophenyl Sulfat
CAS:	6217-68-1

Section 1 - Chemical Product MSDS Name:4-Nitrophenyl Sulfate Potassium Salt Monohydrate 99+% Material Safety Data Sheet
Synonym:P-Nitrophenyl Sulfat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6217-68-1	4-Nitrophenyl Sulfate, Potassium Salt	99+%	228-288-5

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.)

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6217-68-1: Personal Protective Equipment Eyes: Wear chemical splash goggles. Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: beige yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 246.00 - 250.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H4NO6SK.H2O
Molecular Weight: 275.27

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6217-68-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Nitrophenyl Sulfate, Potassium Salt Monohydrate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 6217-68-1: No information available.
Canada
CAS# 6217-68-1 is listed on Canada's NDSL List.
CAS# 6217-68-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6217-68-1 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  potassium 4-nitrophenyl sulfate 以 水 为溶剂， 生成 N,4'-二羟基乙酰苯胺
  参考文献：
  名称：

  N-羟基对乙酰氨基酚，对乙酰氨基酚的假定有毒代谢产物及其酚硫酸盐共轭物的合成。

  摘要：

  N-羟基对乙酰氨基酚（N-乙酰基-N-羟基-对氨基苯酚，4），对乙酰氨基酚（N-乙酰-对氨基苯酚，3）的假定有毒代谢产物及其酚硫酸盐共轭物（N-乙酰基钾）的合成描述了-（N-羟基-对-氨基苯基硫酸盐）（13）。将对硝基苯基硫酸钾还原为羟胺，乙酰化，并用硫酸酯酶处理，得到N-羟基对乙酰氨基酚。光谱数据（IR，UV，MS，1H NMR和13C NMR）支持指定的结构。发现N-羟基对乙酰氨基酚在生理pH和温度下是中等不稳定的，而其酚硫酸盐结合物是稳定的。

  DOI：

  10.1021/jm00205a011
• 作为产物：
  描述：

  对硝基苯酚 在 吡啶 、 三氧化硫 、 苯 作用下， 生成 potassium 4-nitrophenyl sulfate
  参考文献：
  名称：

  Regional Accumulation of ¹⁴C-zonisamide in Rat Brain during Kainic Acid-induced Limbic Seizures

  摘要：

  背景：唑尼沙胺（ZNS）是日本开发的一种抗癫痫药物。各种实验研究都对 ZNS 的作用进行了调查。然而，ZNS对边缘型癫痫发作和继发性泛化的作用机制尚不清楚。方法：14 只雄性 Wistar 大鼠接受了立体定向手术。为了记录脑电图（EEG），电极被放置在左侧杏仁核（LA）、左侧海马背侧和左侧感觉运动皮层上。为了进行微量注射，还将不锈钢插管插入 LA。手术七天后，对大鼠进行麻醉，并将导管插入股静脉。将动物固定，让其从麻醉中恢复至少两小时。在 8 只大鼠的 LA 中注射 1.0μL （1.0μg）KA，在 6 只对照组大鼠的 LA 中注射 1.0μL 磷酸盐缓冲溶液。结果：在肢端状态癫痫期间，只有感觉运动皮层的癫痫发作在注射 14C-ZNS 几分钟后明显减弱。此外，在感觉运动皮层、顶叶皮层和丘脑（外侧部分）的同侧发现了对 14C-ZNS 的高摄取。结论：这些结果表明，ZNS 通过直接作用于大脑皮层来抑制肢体癫痫发作的继发性泛化。

  DOI：

  10.1017/s0317167100001554
• 作为试剂：
  描述：

  羟基酪醇 在 enzyme AST from D_. hafniense 、 potassium 4-nitrophenyl sulfate 作用下， 以 丙酮 为溶剂， 反应 5.0h， 生成 2-hydroxy-4-(2-hydroxyethyl)phenyl sulfate 、 2-hydroxy-5-(2-hydroxyethyl)phenyl sulfate
  参考文献：
  名称：

  硫酸化羟基酪醇，酪醇和乙酰化衍生物的化学酶法合成和自由基清除

  摘要：

  生物活性化合物的潜在代谢产物对于其生物学活性和作为代谢研究的真实标准非常重要。橄榄油中所含的酚类化合物是人类饮食中的重要组成部分，因此，其潜在的代谢产物倍受关注。我们开发了一种便捷，可扩展的一锅化学酶法，该方法使用了来自哈氏脱硫杆菌的芳基磺基转移酶对天然橄榄油酚酪醇，羟基酪醇及其单乙酰化衍生物进行硫酸化。使用LC-MS，NMR和HRMS对各个单硫酸盐（暂定）代谢物进行了完整的结构表征。此外，在大鼠肝微粒体中，Folin–Ciocalteu的还原，1,1-二苯基-2-吡啶基肼基自由基的清除和抗脂过氧化物的活性测量叔丁基过氧化氢，并将其与母体化合物进行比较。如所期望的，硫酸化降低了所制备化合物的自由基清除性能。这些化合物将成为II期代谢产物的可靠标准品。

  DOI：

  10.1021/acs.jafc.9b01065

文献信息

• Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer
  作者：Emma Denehy、Jonathan M. White、Spencer J. Williams

  DOI：10.1039/b513712h

  日期：——

  Structure/reactivity and structure/structure correlations of 5 sulfate monoesters and 11 sulfamate esters determined by low temperature X-ray crystallography reveal similar ground state deformations that suggest similar reaction coordinates for sulfuryl and sulfamyl group transfer.

  低温X射线晶体学确定的5种磺酸盐单酯和11种磺酰胺酯的结构/反应活性及结构/结构相关性揭示了相似的基态形变，这表明磺酰基和磺酰氨基转移具有相似的反应坐标。
• Synthesis of Copper and Lithium Copper Ferrites as High Magnetization Materials
  作者：K. E. Kuehn、D. Sriram、S. S. Bayya、J. J. Simmins、R. L. Snyder

  DOI：10.1557/jmr.2000.0235

  日期：2000.7

  The ferrite with composition Cu_0.5Fe_2.5O₄ was heat treated in air and in reducing atmospheres to different temperatures within the solid solution region confirmed by dynamic high-temperautre x-ray characterization. The samples were quenched in oil and air, and lattice parameter, Curie temperature, and saturation magnetization measurements were completed. The magnetization measurements for these samples showed a maximum 4πM_s of 0.7729 and 0.5426 T at 10 and 300 K, respectively. The cationic distribution based on the low-temperature 4πM_s measurements is (Cu⁺_0.24Fe³⁺_0.76)A[Cu⁺_0.26Fe³⁺_1.74]_BO₄ → 4.9 µ _B. X-ray-pure Cu_0.5Fe_2.5O₄ samples were also synthesized by slow cooling from the formation temperature to 900 °C in a reducing atmosphere. A temperature–P_O2 diagram for the stability of Cu_0.5Fe_2.5O₄ under the conditions of the experiment was determined. Low-temperature 4πM_s measurements did not indicate an increase in the Cu⁺ A site occupancy for the samples cooled to 900 °C in a reducing environment above those samples that were quenched from high temperature. Curie temperatures for all Cu_0.5Fe_2.5O₄ samples ranged from 348 to 369 °C. Lithium additions (0.1 mol/unit formula) to copper ferrite Li_0.1Cu_0.4Fe_2.5O₄ decreased the room-temperature 4πM_s values to 0.5234 T with a corresponding decrease in the 10 K measurements to 0.7047 T. From the low-temperature magnetization measurements, the distribution was (Cu⁺_0.15Fe3⁺_0.85)A[Cu⁺_0.25Li⁺_0.1Fe³⁺_1.65]_BO₄ → 4.48 µ _B.

  在空气和还原气氛中将成分为 Cu0.5Fe2.5O4 的铁氧体热处理到固溶体区域内的不同温度，并通过动态高温 X 射线表征加以确认。样品在油和空气中淬火后，完成了晶格参数、居里温度和饱和磁化测量。这些样品的磁化测量结果显示，在 10 K 和 300 K 时，最大 4πMs 分别为 0.7729 和 0.5426 T。根据低温 4πMs 测量结果，阳离子分布为 (Cu+0.24Fe3+0.76)A[Cu+0.26Fe3+1.74]BO4 → 4.9 µ B。X-射线纯 Cu0.5Fe2.5O4 样品也是在还原气氛中从形成温度缓慢冷却至 900 ℃ 合成的。确定了 Cu0.5Fe2.5O4 在实验条件下的稳定性温度-PO2 图。低温 4πMs 测量结果表明，在还原环境中冷却到 900 ℃ 的样品的 Cu+ A 位点占有率并没有比高温淬火的样品增加。所有 Cu0.5Fe2.5O4 样品的居里温度都在 348 ℃ 至 369 ℃ 之间。在铜铁氧体 Li0.1Cu0.4Fe2.5O4 中添加锂（0.1 摩尔/单位配方）后，室温 4πMs 值降至 0.5234 T，10 K 测量值相应降至 0.7047 T。
• ｐ−ニトロフェニル硫酸塩の製造法
  申请人：味の素株式会社

  公开号：JP2017119648A

  公开（公告）日：2017-07-06

  【課題】ｐ−ニトロフェニル硫酸カリウム（PNPS-K）等のｐ−ニトロフェニル硫酸塩（PNPS塩）の製造法を提供する。【解決手段】テトラヒドロフラン等のｐ−ニトロフェニル硫酸塩の溶解度が低い溶媒中でｐ−ニトロフェノール（PNP）を三酸化硫黄錯体と反応させ、反応産物をtert−ブトキシ塩で中和することにより、ｐ−ニトロフェニル硫酸塩を製造する。【選択図】なし

  提供制造p-硝基苯基硫酸钾（PNPS-K）等p-硝基苯基硫酸盐（PNPS盐）的方法。在p-硝基苯基硫酸盐的溶解度较低的溶剂中，将p-硝基酚（PNP）与三氧化硫络合物反应，然后用tert-丁氧基盐中和反应产物，从而制备p-硝基苯基硫酸盐。【选择图】无
• Efficient Catalytic Promiscuity in an Enzyme Superfamily: An Arylsulfatase Shows a Rate Acceleration of 10¹³ for Phosphate Monoester Hydrolysis
  作者：Luis F. Olguin、Sarah E. Askew、AnnMarie C. O’Donoghue、Florian Hollfelder

  DOI：10.1021/ja8047943

  日期：2008.12.10

  aeruginosa arylsulfatase (PAS). Besides hydrolyzing sulfate monoesters, this enzyme catalyzes the hydrolysis of phosphate monoesters with multiple turnovers (>90), a k(cat) value of 0.023 s(-1), a K(M) value of 29 microM, and a kcat/K(M) ratio of 790 M(-1) s(-1) at pH 8.0. This corresponds to a remarkably high rate acceleration of 10(13) relative to the nonenzymatic hydrolysis [(k(cat)/K(M))/k(w)] and

  我们报告了铜绿假单胞菌芳基硫酸酯酶 (PAS) 的第二种催化活性。除了水解硫酸酯单酯外，该酶还催化磷酸单酯的水解，具有多个营业额 (>90)，ak(cat) 值为 0.023 s(-1)，K(M) 值为 29 microM，kcat/K( M) 比率为 790 M(-1) s(-1)，pH 8.0。这对应于相对于非酶水解 [(k(cat)/K(M))/k(w)] 的 10(13) 的显着高速率加速和过渡态结合常数 (K(tx)) 3.4 下午。混杂磷酸酶和原始硫酸酯酶活性仅相差 620 倍（由 k(cat) 测量），因此该酶为两种反应提供高加速。动力学参数的大小和相对相似性表明从硫酸酯酶活性到磷酸酶活性的功能转换是可行的，
• ³⁴S Isotope Effect on Sulfate Ester Hydrolysis:  Mechanistic Implications
  作者：Benjamin T. Burlingham、Lisa M. Pratt、Ernest R. Davidson、Vernon J. Shiner,、Jon Fong、Theodore S. Widlanski

  DOI：10.1021/ja0279747

  日期：2003.10.1

  In this communication, we report the first determination of 34S kinetic isotope effects (KIEs) for the hydrolysis of sulfate monoesters. The method involves the conversion of the inorganic sulfate, acquired at partial extent of reaction, to SO2, followed by isotope ratio determination by mass spectrometry. The KIEs determined for p-nitrophenyl sulfate and p-acetylphenyl sulfate are 1.0154 (+/-0.0002)

  在这篇通讯中，我们报告了硫酸单酯水解的 34S 动力学同位素效应 (KIE) 的首次测定。该方法涉及将在部分反应范围内获得的无机硫酸盐转化为 SO2，然后通过质谱法测定同位素比。对硝基苯基硫酸盐和对乙酰基苯基硫酸盐测定的 KIE 分别为 1.0154 (+/-0.0002) 和 1.0172 (+/-0.0003)。这些结果，连同以前的外周​​ 18O KIE 值，与关联机制不一致。我们报告的同位素效应方法也应证明可用于研究其他硫酰基转移的机制，包括硫酸酯酶和磺基转移酶反应，以及其他条件下的硫酸盐水解。