噻喃-4-硫酮 | 1120-94-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 中文名称: 噻喃-4-硫酮
• 中文别名: 4H-硫代吡喃-4-硫酮
• 英文名称: thiopyran-4-thione
• 英文别名: Thiopyran-4-thion；4H-thiopyran-4-thione
• CAS: 1120-94-1
• 化学式: C₅H₄S₂
• 分子量: 128.219
• InChiKey: PHTICVKXTBXWRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  7
• 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：
  57.4
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4H-THIOPYRAN-4-THIONE
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 1120-94-1

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
This substance is not classified as dangerous according to Directive 67/548/EEC.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C5H4S2
Molecular Weight : 128,22 g/mol
CAS-No. : 1120-94-1
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Sulphur oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  噻喃-4-硫酮 在 乙醚 、 双氧水 、 溶剂黄146 、 mercury dichloride 作用下， 生成 4H-Thiopyran-4-one 1,1-dioxide
  参考文献：
  名称：

  Traverso, Chemische Berichte, 1958, vol. 91, p. 1224,1228

  摘要：

  DOI：
• 作为产物：
  描述：

  4-(1-苯基乙烯基)吗啉 生成 噻喃-4-硫酮
  参考文献：
  名称：

  Tao-pen, Chu; Meixiang, Wan; Mingzhu, Li, Molecular Crystals and Liquid Crystals (1969-1991), 1982, vol. 86, p. 57 - 62

  摘要：

  DOI：

文献信息

• Synthesis and anti-MRSA Activity of Novel Cephalosporin Derivatives
  作者：Stan V. D'Andrea、Daniel Bonner、Joanne J. Bronson、Junius Clark、Ken Denbleyker、Joan Fung-Tomc、Shelley E. Hoeft、Thomas W. Hudyma、John D. Matiskella、Raymond F. Miller、Peter F. Misco、Michael Pucci、Roman Sterzycki、Yuan Tsai、Yasutsuga Ueda、John A. Wichtowski、Janak Singh、Thomas P. Kissick、Jeffery T. North、Annie Pullockaran、Michael Humora、Brenda Boyhan、Truc Vu、Alan Fritz、J. Heikes、Rita Fox、Jollie D. Godfrey、Robert Perrone、Murray Kaplan、David Kronenthal、Richard H. Mueller

  DOI：10.1016/s0040-4020(00)00418-x

  日期：2000.7

  Cephalosporin derivatives containing a unique combination of lipophilic C-7 sidechains and polar C-3 thiopyridinium groups were synthesized and found to exhibit potent anti-MRSA activity in vitro and in vivo. The optimum C-7 sidechains utilized were 2,5-dichlorophenylthioacetamido and 2,6-dichloropyrid-4-ylthioacetamido. The C-3 thiopyridinium rings were substituted at nitrogen with amino acid and

  合成了包含亲脂性C -7侧链和极性C -3硫代吡啶鎓基团的独特组合的头孢菌素衍生物，发现它们在体外和体内均显示出强大的抗-MRSA活性。利用的最佳C -7侧链是2，5-二氯苯基硫代乙酰胺基和2，6-二氯吡啶-4-基硫代乙酰胺基。所述Ç -3 thiopyridinium环在与氨基酸和丙酮酸基团被设计为赋予水溶解度按要求IV制剂氮所取代。本文描述了这些新型头孢菌素的特征，并着重介绍了开发的合成方法以允许其实用，大规模的合成。
• A novel heterocyclic atom exchange reaction with Lawesson's reagent: a one-pot synthesis of dithiomaltol
  作者：Daniel Brayton、Faith E. Jacobsen、Seth M. Cohen、Patrick J. Farmer

  DOI：10.1039/b511966a

  日期：——

  A one-pot reaction of maltol with Lawesson's reagent generates dithiomaltol, a thiopyran-4-thione, via an unusual heterocyclic atom exchange (HCAE) reaction; only pyrones with proton or aliphatic substituents undergo the HCAE substitution.

  麦芽酚与 Lawesson 试剂发生单锅反应，通过不寻常的杂环原子交换（HCAE）反应生成二硫代麦芽酚（一种硫代吡喃-4-硫酮）；只有带有质子或脂肪族取代基的吡喃酮才能发生 HCAE 取代反应。
• An esr investigation on group IVb organometalloxy- and organometalthio-pyryl and thiapyryl radicals
  作者：Angelo Alberti、Francesco Paolo Colonna、Gian Franco Pedulli

  DOI：10.1016/0040-4020(80)88030-6

  日期：1980.1

  triphenylgermyl and triphenylstannyl radicals with γ-pyrone, γ-thiopyrone, thia-γ-pyrone and thia-γ-thiopyrone have been studied by ESR spectroscopy. The spectral parameters indicate that these radicals adopt the conformation where the O-M or S-M bonds are eclipsed with the 2 pz orbital of the γ-carbon, despite the absence of hindering substituent groups in proximity of the radical centre.

  通过ESR光谱研究了三苯基甲硅烷基，三苯基锗基和三苯基锡烷基与γ-吡喃酮，γ-硫代吡喃酮，硫代-γ-吡喃酮和硫代-γ-硫代吡喃酮的自旋加合物。光谱参数表明，尽管自由基中心附近不存在阻碍取代基的基团，但这些自由基采用的构型是OM或SM键被γ-碳的2 p z轨道所遮盖。
• Arndt, Istanbul Universitesi Fen Fakultesi Mecmuasi, 1948, vol. <A> 13, p. 57,63
  作者：Arndt

  DOI：——

  日期：——
• Flammang, Robert; Barbieux-Flammang, Monique; Gerbaux, Pascal, Journal of the Chemical Society. Perkin transactions II, 1997, # 7, p. 1261 - 1264
  作者：Flammang, Robert、Barbieux-Flammang, Monique、Gerbaux, Pascal、Pedersen, Carl Th.

  DOI：——

  日期：——

表征谱图