sodium 4-methylbenzenesulfinate | 824-79-3

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类磺化物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: sodium 4-methylbenzenesulfinate
• 英文别名: sodium p-toluenesulfinate；sodium p-tolylsulfinate；p-toluenesulfinic acid sodium salt；sodium para-toluenesulfinate；sodium 4-toluenesulfinate；4-methylbenzenesulfinic acid sodium salt；4-toluenesulfinic acid sodium salt；sodium p-methylbenzenesulfinate；sodium 4-methylphenylsulfinate；sodium toluenesulfinate；toluenesulfinic acid sodium salt；sodium p-methylphenylsulfinate；sodium p-toluenesulphinate；sodium toluene-4-sulfinate；sodium p-toluensulfinate；p-toluene sulfonic acid sodium salt；p-toluenesulfinic acid sodium；sodium toluene-4-sulphinate；sodium 4-tolylsulfinate；sodium tolylsulfinate；4-methylphenylsulfinic acid sodium salt；para-toluenesulfinic acid sodium salt；sodium 4-methylbenzene-1-sulfinate；4-methylbenzenesulfinate sodium；4-methylbenzenesulfonyl sodium；p-toluenesulfinate sodium salt；sodium p-toluenesulfinic acid；sodium p-toluenesulfonate；p-toluenesulfinate；sodium;4-methylbenzenesulfinate
• CAS: 824-79-3
• 化学式: C₇H₇NaO₂S
• 分子量: 178.187
• InChiKey: KFZUDNZQQCWGKF-UHFFFAOYSA-M

物化性质

• 熔点：
  >300 °C(lit.)
• 密度：
  1.399-1.405 at 20℃
• LogP：
  -0.9 at 23℃ and pH4
• 表面张力：
  62.9mN/m at 1.004g/L and 20℃
• 稳定性/保质期：
  在常温常压下稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  -1.76
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• TSCA：
  Yes
• 危险品标志：
  Xi
• 安全说明：
  S22,S24/25
• 危险类别码：
  R36/37/38
• WGK Germany：
  2
• 海关编码：
  2930909090
• 危险品运输编号：
  NONH for all modes of transport
• RTECS号：
  XT4725000
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  请将容器密封保存，并存放在阴凉、干燥处。

SDS

Name:	p-Toluenesulfinic Acid Sodium Salt 98+% Hydrate Material Safety Data Sheet
Synonym:	Sodium 4-methylbenzenesulfinate; Sodium p-tolylsufinate
CAS:	824-79-3

Section 1 - Chemical Product MSDS Name:p-Toluenesulfinic Acid Sodium Salt 98+% Hydrate Material Safety Data Sheet
Synonym:Sodium 4-methylbenzenesulfinate; Sodium p-tolylsufinate

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
824-79-3	p-Toluenesulfinic Acid, Sodium Salt	>98	212-538-5

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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
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:
Antidote: None reported.

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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.
Extinguishing Media:
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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 824-79-3: Personal Protective Equipment Eyes: 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 prevent skin exposure.
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: Crystalline powder
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: @ 760.00mm Hg
Freezing/Melting Point: > 300 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: soluble
Specific Gravity/Density:
Molecular Formula: C7H7O2SNa.xH2O
Molecular Weight: 178.18

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 824-79-3: XT4725000 LD50/LC50:
CAS# 824-79-3: Dermal, guinea pig: LD50 = >1 gm/kg.
Carcinogenicity:
p-Toluenesulfinic Acid, Sodium Salt - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 824-79-3: 1
Canada
CAS# 824-79-3 is listed on Canada's DSL List.
CAS# 824-79-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 824-79-3 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质：白色粉末状物质，能溶于乙醇、水及乙醚。

用途方面，它可应用于有机合成和制药领域。此外，还可用作医药制品、分散染料的中间体以及灌浆材料的固化剂。

反应信息

• 作为反应物：
  描述：

  sodium 4-methylbenzenesulfinate 在 碘 、 三苯基膦 作用下， 以 1,4-二氧六环 、 苯 为溶剂， 反应 2.0h， 以88%的产率得到4-甲苯硫酚
  参考文献：
  名称：

  用三苯基膦-碘体系还原磺酸和相关的有机硫化合物

  摘要：

  通过用三苯基膦和催化量的碘的混合物处理，芳烃磺酸、它们的钠盐和烷基芳烃磺酸盐可以很容易地还原成相应的芳烃硫醇，而烷烃磺酸、亚磺酸、二硫化物、硫代磺酸测试剂和磺酸盐也很容易类似地还原为相应的硫醇。然而，在用三苯基膦和过量碘的混合物处理后，这些脂肪族硫化合物最终转化为相应的烷基碘。这些磺酰基衍生物在与三苯基膦-碘体系反应中的相对反应性如下。芳族系列​​：ArSO2Cl、ArSO2SAr′>ArSO2H>ArSO3R>ArSO3−HNBu3+（或PyH+）>ArSO3H>ArSO2SO2Ar>>ArSO2CH2C(CH3)3、ArSO3Ar′。脂肪族系列：RSO2Cl、RSO2SR'、RSO2-HNBu3+>RSO3-HNBu3+>RSSR，RSO2H>RSO3H>RSH>RSO3R'。在这些反应中，带有供电子取代基的芳烃磺酸比具有供电子取代基的芳烃磺酸更容易被还原。

  DOI：

  10.1246/bcsj.56.3802
• 作为产物：
  描述：

  对甲苯亚磺酸 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以96%的产率得到sodium 4-methylbenzenesulfinate
  参考文献：
  名称：

  基于苯基乙烯基砜的NLRP3炎性体抑制剂的设计、合成和生物学评价

  摘要：

  作为先天免疫系统的重要组成部分，NLRP3炎性体与多种炎性疾病的发生和发展有关，已成为一种有吸引力的药物靶点。本文设计、合成和生物学表征了一系列基于苯基乙烯基砜的新型 NLRP3 炎性体抑制剂。最有效的两个命中7a和5b显示对 NLRP3 炎性体的抑制作用，IC 50分别为 1.83 ± 0.28 µM 和 0.91 ± 0.06 µM。进一步的表征证实了它们在体内抑制 NLRP3 介导的 IL-1β 释放。总的来说，我们的研究结果鼓励进一步研究基于这种化学支架的更有效的抑制剂。

  DOI：

  10.1016/j.bioorg.2022.106010
• 作为试剂：
  描述：

  对氯苯乙酸乙酯 在 甲烷磺酸 、 sodium hydride 、 sodium 4-methylbenzenesulfinate 、 三氯氧磷 作用下， 以 四氢呋喃 、 二苯醚 、 水 、 N,N-二甲基甲酰胺 、 mineral oil 、 正丁醇 为溶剂， 反应 121.0h， 生成 3-(4-chlorophenyl)-6-methoxy-2-oxo-1,2-dihydroquinoline-4-carbonitrile
  参考文献：
  名称：

  3-芳基-6-甲氧基-2-氧-1,2-二氢喹啉-4-腈作为溶剂和不依赖pH值的绿色荧光染料

  摘要：

  高度荧光和稳定3-芳基-6-甲氧基-2-氧代喹啉-4-甲腈6（λ EXC = 408 nm和λ EM = 510 nm）的合成从合适的起始arylmalonates 2。与对茴香胺的闭环反应得到4-羟基喹诺酮3，可将其双氯化以生成喹啉4。区域选择性水解产生的活性4- chloroquinolones 5，将其转化为绿色荧光4-氰基喹诺酮6用toluenesulfinates作为催化剂。

  DOI：

  10.1002/jhet.1084

文献信息

• Access towards enantiopure α,α-difluoromethyl alcohols by means of sulfoxides as traceless chiral auxiliaries
  作者：Chloé Batisse、Armen Panossian、Gilles Hanquet、Frédéric R. Leroux

  DOI：10.1039/c8cc05571h

  日期：——

  A new methodology has been developed to access highly enantioenriched α,α-difluoromethyl alcohols by means of sulfoxides as traceless and chiral auxiliaries.

  已开发出一种新的方法，通过亚砜作为无痕手性辅助剂，可以获得高度对映富集的α,α-二氟甲基醇。
• Copper-Catalyzed Stereospecific C–S Coupling Reaction of Enantioenriched Tertiary Benzylic Amines via in Situ Activation with Methyl Triflate
  作者：Wenlong Jiang、Nutao Li、Lihong Zhou、Qingle Zeng

  DOI：10.1021/acscatal.8b03032

  日期：2018.11.2

  1-(thiophen-2-yl)ethanamine), and amino acid esters containing a benzylamine moiety, are highly efficient substrates, and their chirality is efficiently transferred to the products (94–99% ee). The absolute configurations of the products are predictable and follow the pattern of SN2-type substitutions; an inversion of the absolute configuration of the tertiary amines occurs during the C–S coupling reaction. Not only

  一锅方案，可通过无配体，铜催化的巯基与对映体富集的叔苄基胺的无配位铜催化立体有规C-S偶联反应，合成高度对映纯的苄基硫代醚，硫代乙酸酯和砜（94-99％ee）开发了三氟甲磺酸甲酯的活化作用。各种对映体富集的叔苄基胺，包括1-芳基烷基胺，1-四氢萘基乙胺，杂环胺（例如1-（噻吩-2-基）乙胺）和含有苄基胺部分的氨基酸酯，都是高效的底物，它们的手性为有效地转移到产品中（94–99％ee）。产品的绝对配置是可预测的，并遵循S N的模式2型替代；在CS偶联反应中，叔胺的绝对构型发生了反转。不仅各种烯烃，芳烃和杂芳硫醇都适用于此C-S偶联反应，而且硫代乙酸钾和苯基亚磺酸钠也适用。根据实验结果提出了一个合理的机制。
• SILANE COUPLING COMPOUNDS AND MEDICAL AND/OR DENTAL CURABLE COMPOSITIONS COMPRISING THE SAME
  申请人：KABUSHIKI KAISHA SHOFU

  公开号：US20190300552A1

  公开（公告）日：2019-10-03

  The present invention relate to a novel silane coupling agent and a medical and/or dental curable composition comprising the same. It is an object of the present invention to provide a novel silane coupling agent that imparts high affinity to a radical polymerizable monomer, thereby imparting high mechanical strength, flexibility and durability when used for a medical and/or dental curable composition, and an inorganic filler surface-treated with the novel silane coupling agent and a novel medical and/or dental curable composition. A silane coupling agent including repeating units such as a urethane bond and polyethylene glycol (ether bond) at a specific position is used.

  本发明涉及一种新型硅烷偶联剂以及包括该偶联剂的医用和/或牙科可固化组合物。本发明的目的是提供一种新型硅烷偶联剂，使其对自由基聚合单体具有高亲和力，从而在用于医用和/或牙科可固化组合物时赋予高机械强度、柔韧性和耐久性，并且包括经新型硅烷偶联剂表面处理的无机填料和新型医用和/或牙科可固化组合物。该硅烷偶联剂包括在特定位置具有尿素键和聚乙二醇（醚键）等重复单元。
• Two Stereoinduction Events in One C−H Activation Step: A Route towards Terphenyl Ligands with Two Atropisomeric Axes
  作者：Quentin Dherbassy、Jean‐Pierre Djukic、Joanna Wencel‐Delord、Françoise Colobert

  DOI：10.1002/anie.201801130

  日期：2018.4.16

  scaffolds—ortho‐orientated terphenyls presenting two atropisomeric Ar–Ar axes. These unusual structures were built up by using the C−H activation approach, and remarkably, both chiral axes were controlled with excellent stereoselectivity in a single transformation. During the reaction, not only does atroposelective functionalization of a biaryl precursor occur to establish one stereogenic axis, but an

  在这里，我们公开了原始手性支架的合成-呈现两个阻转异构Ar-Ar轴的邻位三联苯。这些不寻常的结构是通过使用CH活化方法建立的，并且值得注意的是，两个手性轴在一次转化中都具有出色的立体选择性。在反应过程中，不仅会发生联芳基前体的对映选择性官能化以建立一个立体轴，而且还会发生空前的对映立体选择性CH芳基化反应，从而生成第二个立体成因元素。这些对映体纯的邻位叔苯基具有原始的三维结构，因此为建立对映体纯的双齿配体（例如新的配体S / N-Biax和二膦酸BiaxPhos）库提供了独特的基础。
• Synthesis of Functionalized Azet-2(1H)-imines through [2+2] Cycloaddition of Imines and Ketenimines
  作者：Issa Yavari、Manijeh Nematpour

  DOI：10.1055/s-0033-1338747

  日期：——

  The reaction between ketenimine intermediates, generated from terminal alkynes and sulfonyl azides, trichloroacetonitrile, and sodium arylsulfinates in N,N-dimethylformamide at room ­temperature affords N-[3-aryl(alkyl)-4-arylazet-2(1H)-ylidene]-arene(alkane)sulfonamides in moderate to good yields.

  由末端炔烃和磺酰叠氮化物、三氯乙腈和芳基亚磺酸钠在室温下在 N,N-二甲基甲酰胺中生成的烯酮亚胺中间体之间的反应得到 N-[3-芳基（烷基）-4-芳基氮杂-2（1H）-亚基] -芳烃（烷烃）磺酰胺，产率中等至良好。

表征谱图