3-氯-2,5-二氢-1H-1lambda6-噻吩-1,1-二酮 | 7311-87-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢噻吩类
• 中文名称: 3-氯-2,5-二氢-1H-1lambda6-噻吩-1,1-二酮
• 英文名称: 3-chloro-3-sulfolene
• 英文别名: 3-Chloro-2,5-dihydrothiophene 1,1-dioxide
• CAS: 7311-87-7
• 化学式: C₄H₅ClO₂S
• mdl: MFCD00154884
• 分子量: 152.601
• InChiKey: ZYILUGIWXXXVRM-UHFFFAOYSA-N

物化性质

• 熔点：
  90 °C
• 沸点：
  353.4±42.0 °C(Predicted)
• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S37/39

SDS

Name:	3-Chloro-2 5-dihydro-1H-1lambda~6~-thiophene-1 1-dione 97% Material Safety Data Sheet
Synonym:	3-Chloro-3-thiolene-1,1-dioxid
CAS:	7311-87-7

Section 1 - Chemical Product MSDS Name:3-Chloro-2 5-dihydro-1H-1lambda~6~-thiophene-1 1-dione 97% Material Safety Data Sheet
Synonym:3-Chloro-3-thiolene-1,1-dioxid

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7311-87-7	3-Chloro-2,5-dihydro-1H-1lambda~6~-thi	97	unlisted

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:
Vacuum or sweep up material and place into a suitable disposal 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# 7311-87-7: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 90 - 92 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C4H5ClO2S
Molecular Weight: 153

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7311-87-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

---

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# 7311-87-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7311-87-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7311-87-7 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：

  3-氯-2,5-二氢-1H-1lambda6-噻吩-1,1-二酮 在 dinitrogen tetraoxide 作用下， 以 氯仿 为溶剂， 以32%的产率得到3-Chloro-4-nitro-2,5-dihydrothiophene 1,1-dioxide
  参考文献：
  名称：

  Berestovitskaya, V. M.; Lyamina, T. N.; Efremova, I. E., Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, # 8, p. 1568 - 1569

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯-1.3-丁二烯 生成 3-氯-2,5-二氢-1H-1lambda6-噻吩-1,1-二酮
  参考文献：
  名称：

  XARADA, SUKEHTAKA

  摘要：

  DOI：

文献信息

• Preparation of α,ω-alkanediylbis-(3-sulfolenes) as precursors for α,ω-bis-(1,3-dienyl)alkanes
  作者：Ta-shue Chou、Chung-Wen Ko、Teng-Kuei Yang

  DOI：10.1016/s0040-4020(01)81995-5

  日期：1992.1

  The sequential substitution reactions of α,ω-diiodoalkanes with two units of 3-sulfolenyl anions conveniently lead to the formation of α,ω-alkanediylbis-(3-sulfolenes) 7. These bissulfolenes are stable precursors for the corresponding bis-(1,3-dienyl)alkanes 16 and the transformation can be readily achieved by a simple thermolytic cheletropic reaction.

  α，ω-二碘代烷烃与两个单元的3-环丁烯基阴离子的顺序取代反应方便地导致α，ω-烷二基双-（3-硫代烯烃）7的形成。这些双亚砜是相应的双-（1，3-二烯基）烷烃16的稳定前体，并且可以通过简单的热解亲变反应容易地实现转化。
• Diastereoselective tandem reactions of substituted 3-sulfolenes with bis-vinyl ketones leading to highly functionalized bicyclic and tricyclic frameworks
  作者：Michael G. Brant、Jordan N. Friedmann、Connor G. Bohlken、Allen G. Oliver、Jeremy E. Wulff

  DOI：10.1039/c5ob00387c

  日期：——

  revisited this methodology, this time using substituted starting reagents. We show that judicious choice of the newly added substituent can control the exclusive formation of one of four new structural types, each formed as a single diastereomer. These include bicyclo[3.2.1] sulfones and spiro[5.4] sulfones, as well as an expanded collection of our original bicyclo[3.3.0] sulfone scaffolds, this time incorporating

  在较早的工作中显示了3-环丁砜与双乙烯基酮的碱促进反应通过γ-1,2加成/阴离子氧基-Cope级联反应进行。随后用碱进行的处理诱导了第二个γ-1,2的添加，从而提供了[3.3.0]双环构架，然后我们小组在设计中设计了流感神经氨酸酶的强化酶抑制剂。出于扩大通过这些偶联可访问的结构原型范围的希望（并希望访问其他受构象约束的抑制剂平台），我们这次重新研究了这种方法，这次使用的是替代起始试剂。我们表明，明智地选择新添加的取代基可以控制四种新结构类型之一的排他性形成，每种形成为单个非对映异构体。这些包括双环[3.2.1]砜和螺[5.4]砜，
• Facile synthesis of 4,6-dihydrothieno[3,4-b]thiophene 5,5-dioxide. A synthetic equivalent of 2,3-dihydro-2,3-dimethylenethiophene
  作者：Ta-Shue Chou、Chung-Ying Tsai

  DOI：10.1039/c39910001287

  日期：——

  4,6-Dihydrothieno[3,4-b]thiophene 5,5-dioxide 4, a stable precursor of 2,3-dihydro-2,3-dimethylenethiophene 3, conveniently prepared from 4-bromo-3-chloro-2,3-dihydrothiophene S,S-dioxide, can easily be alkylated and loses SO2 upon heating so that 4 serves as a useful synthetic equivalent of 3.

  4,6-二氢噻吩并[3,4- b ]噻吩-5,5-二氧化物4，2,3-二氢-2,3- dimethylenethiophene的稳定前体3，方便地从4-溴-3-氯-2-制备3-二氢噻吩S（S-二氧化物）很容易被烷基化，加热时失去SO 2，因此4可用作3的有用合成当量。
• Conversion of 2,5-dihydrothiophene 1,1-dioxides into highly functionalized (η⁴-buta-1,3-diene)tricarbonyliron(<scp>0</scp>) complexes
  作者：Ming-Chang P. Yeh、Ta-Shue Chou、Hsi-Hwa Tso、Chung-Ying Tsai

  DOI：10.1039/c39900000897

  日期：——

  Treatment of functionalized 2,5-dihydrothiophene 1,1-dioxides with nonacarbonyldi-iron in refluxing toluene affords functionalized (η4-buta-1,3-diene)tricarbonyliron(0) complexes.

  在回流的官能化（η甲苯，得到官能化的2,5-二氢噻吩-1,1-二氧化物与nonacarbonyldi铁的治疗4 -丁-1,3-二烯）tricarbonyliron（0）配合物。
• Backer; Blaas, Recueil des Travaux Chimiques des Pays-Bas, 1942, vol. 61, p. 785,798
  作者：Backer、Blaas

  DOI：——

  日期：——