4-氯-1,3-苯二硫醇 | 58593-78-5

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇盐
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 4-氯-1,3-苯二硫醇
• 英文名称: 4-chloro-1,3-benzenedithiol
• 英文别名: 1,3-dithio-4-chlorobenzene；4-Chlor-1,3-benzol-dithiol；4-chloro-benzene-1,3-dithiol；4-Chlor-benzen-1,3-dithiol；4-Chlor-1.3-dimercapto-benzol；4-Chlor-dithioresorcin；4-Chlorobenzene-1,3-dithiol
• CAS: 58593-78-5
• 化学式: C₆H₅ClS₂
• mdl: MFCD00004832
• 分子量: 176.691
• InChiKey: HCDLDZCJYMCKQH-UHFFFAOYSA-N

物化性质

• 熔点：
  31°C
• 沸点：
  145-146 °C/13 mmHg(lit.)
• 密度：
  1.393 g/mL at 25 °C(lit.)
• 闪点：
  113 °C
• 稳定性/保质期：
  保持贮藏器密封，并将其放入紧密的贮藏器内。应储存在阴凉、干燥的地方。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品运输编号：
  UN 2810 6.1/PG 3
• 储存条件：
  存于0至6°C的阴凉干燥处。

SDS

Name:	4-Chloro-1 3-benzenedithiol Material Safety Data Sheet
Synonym:
CAS:	58593-78-5

Section 1 - Chemical Product MSDS Name:4-Chloro-1 3-benzenedithiol Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
58593-78-5	4-Chloro-1,3-benzenedithiol		261-348-9

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

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.
Ingestion:
Get medical aid. Wash mouth out with 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:
Treat symptomatically and supportively.

---

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 58593-78-5: Personal Protective Equipment Eyes: Not available.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless to yellow
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 145 - 146 deg C @13mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 113 deg C ( 235.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.393
Molecular Formula: C6H5ClS2
Molecular Weight: 176.68

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 58593-78-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Chloro-1,3-benzenedithiol - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: AVIATION REGULATED LIQUID, N.O.S.*
Hazard Class: 9
UN Number: 3334
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 58593-78-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58593-78-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58593-78-5 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-1,3-苯二硫醇 在 吡啶 、 copper(I) oxide 、 乙醇 、 sodium ethanolate 、 phosphorus pentoxide 、 乙酸酐 、 苯 作用下， 生成 Benzo<1,2-b:3,4-b'>dithiophen
  参考文献：
  名称：

  Rao; Tilak, Journal Of Scientific and Industrial Research, 1954, vol. 13 B, p. 829,833

  摘要：

  DOI：
• 作为产物：
  描述：

  4-氯-1,3-苯二胺 生成 4-氯-1,3-苯二硫醇
  参考文献：
  名称：

  Schaefer, Ted; Baleja, James D.; Penner, Glenn H., Canadian Journal of Chemistry, 1985, vol. 63, p. 2471 - 2475

  摘要：

  DOI：

文献信息

• Bis-thiolurethane aus Isocyanaten und substituierten Alkan- sowie Benzoldithiolen
  作者：Wolfgang Hanefeld、Petra Schulze-Weisschu

  DOI：10.1002/ardp.19863190405

  日期：——

  Substituierte aliphatische und aromatische Dithiole wurden durch Triton‐B‐katalysierte Addition an Isocyanate zu Bis‐thiolurethanen umgesetzt.

  取代的脂肪族和芳香族二硫醇通过 Triton B 催化加成到异氰酸酯转化为双硫醇氨基甲酸酯。
• Copper-Catalyzed Synthesis of Vinyl Sulfides
  作者：Craig G. Bates、Pranorm Saejueng、Michael Q. Doherty、D. Venkataraman

  DOI：10.1021/ol0477935

  日期：2004.12.1

  [reaction: see text] We report a method for the synthesis of vinyl sulfides using the soluble copper(I) catalyst [Cu(phen)(PPh3)2]NO3. The desired vinyl sulfides are obtained in good to excellent yields, with retention of stereochemistry. This protocol tolerates a wide variety of functional groups or substrates, is palladium-free, and does not require the use of expensive or air-sensitive additives

  [反应：见正文]我们报告了一种使用可溶性铜（I）催化剂[Cu（phen）（PPh3）2] NO3合成乙烯基硫化物的方法。以良好至优异的产率获得所需的乙烯基硫化物，并保留了立体化学。该方案可耐受多种官能团或底物，不含钯，并且不需要使用昂贵或对空气敏感的添加剂。
• Phenylenebis(oxy)bis[2,2-dimethylpentanoic acids]: agents that elevate high-density lipoproteins
  作者：Ila Sircar、M. Hoefle、R. E. Maxwell

  DOI：10.1021/jm00361a015

  日期：1983.7

  A series of phenylenebis(oxy)bis[2,2-dimethylpentanoic acid]s have been synthesized and evaluated as potential hypolipidemic agents. Compound 18 (CI-924) was found to be the most potent compound in this series. In rats, compound 18 not only reduced low-density lipoprotein cholesterol but also increased high-density lipoprotein (HDL) cholesterol. Comparative studies in rats indicated 18 produced an

  已经合成了一系列亚苯基双（氧基）双[2,2-二甲基戊酸]，并被评估为潜在的降血脂药。发现化合物18（CI-924）是该系列中最有效的化合物。在大鼠中，化合物18不仅降低了低密度脂蛋白胆固醇，还增加了高密度脂蛋白（HDL）胆固醇。在大鼠中进行的比较研究表明，在吉非贝齐所需剂量的三分之一处，18产生的HDL胆固醇水平相同。讨论了构效关系。
• Aminoalkylsulfides, aminoalkylsulfoxides, and aminoalkylsulfones
  申请人：The Dow Chemical Company

  公开号：US04281118A1

  公开（公告）日：1981-07-28

  Novel aminoalkylsulfides, aminoalkylsulfoxides and aminoalkylsulfones of the general formula ##STR1## wherein y and z independently represent the integer 0, 1 or 2; a represents the integer 0 or 2; n represents the integer 1, 2, 3 or 4; R.sub.1 independently represent lower alkyl or hydrogen or alternatively R.sub.1 and R.sub.2 taken together with the adjacent nitrogen atom represent a 5 or 6 membered heterocyclic ring which may optionally contain an oxygen atom whereby a morpholino, piperidino, or pyrrolidino grouping is formed; R.sub.3 represents halo such as chloro or bromo, lower alkylthio, arloweralkylthio, arylthio such as 4-methylphenylthio, 4-morpholinylloweralkylthio such as 4-morpholinylpropylthio, lower alkyl or arloweralkylamino such as 4-methoxybenzenemethanamino; R.sub.4 represents hydrogen or lower alkyl. The invention also includes the pharmaceutically-acceptable salts of the compounds described herein.

  一般式为##STR1##的新型氨基烷基硫醚，氨基烷基亚砜和氨基烷基磺酮。其中，y和z独立地表示整数0、1或2；a表示整数0或2；n表示整数1、2、3或4；R.sub.1独立地表示较低的烷基或氢，或者R.sub.1和R.sub.2与相邻的氮原子一起表示可能含有氧原子的5或6元杂环环，从而形成吗啡啶、哌啶或吡咯啉基团；R.sub.3表示卤素，例如氯或溴，较低的烷基硫，芳基较低的烷基硫，芳基硫例如4-甲基苯基硫，4-吗啡啶较低的烷基硫例如4-吗啡啶基丙硫，较低的烷基或芳基较低的烷基氨基例如4-甲氧基苯甲酰胺；R.sub.4表示氢或较低的烷基。本发明还包括所述化合物的药学上可接受的盐。
• Novel antibacterial agents
  申请人：Christensen G. Burton

  公开号：US20070134729A1

  公开（公告）日：2007-06-14

  This invention relates to novel multibinding compounds (agents) that are antibacterial agents. The multibinding compounds of the invention comprise from 2-10 ligands covalently connected by a linker or linkers, wherein each of said ligands in their monovalent (i.e., unlinked) state have the ability to bind to a an enzyme involved in cell wall biosynthesis and metabolism, a precursor used in the synthesis of the bacterial cell wall and/or the bacterial cell surface thereby interfere with the synthesis and/or metabolism of the cell wall. In particular the multibinding compounds of the invention comprise from 2-10 ligands covalently connected by a linker or linkers, wherein each of said ligands has a ligand domain capable of binding to penicillin binding proteins, a transpeptidase enzyme, a substrate of a transpeptidase enzyme, a beta-lactamase enzyme, pencillinase enzyme, cephalosporinase enzyme, a transglycoslase enzyme, or a transglycosylase enzyme substrate; Preferably, the ligands are selected from the beta lactam or glycopeptide class of antibacterial agents.

  本发明涉及一种新型多结合化合物（药剂），其为抗菌剂。该发明的多结合化合物由2-10个配体通过连接剂或连接剂共价连接而成，其中每个单价（即未连接的）配体具有与细胞壁生物合成和代谢中的酶、合成细菌细胞壁和/或细菌细胞表面的前体有结合能力，从而干扰细胞壁的合成和/或代谢。特别地，本发明的多结合化合物由2-10个配体通过连接剂或连接剂共价连接而成，其中每个配体具有能够结合青霉素结合蛋白、横向肽酶酶、横向肽酶酶底物、β-内酰胺酶、青霉素酶、头孢菌素酶、横向转移酶酶或横向转移酶酶底物的配体结构域。优选地，配体选自β-内酰胺类或糖肽类抗菌剂。

表征谱图