1,5-二甲基-1h,5h-[1,2,4]噻唑并[1,2-a][1,2,4]噻唑-3,7-二硫醇 | 16085-50-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 1,5-二甲基-1h,5h-[1,2,4]噻唑并[1,2-a][1,2,4]噻唑-3,7-二硫醇
• 英文名称: 3,7-dimethyl-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithione
• 英文别名: 3,7-dimethyl-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithione；3,7-Dimethyl-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazol-1,5-dithion；<1,2-a>-s-Triazolidin-3,7-dithion；1,5-dimethyl-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithiol；1,5-dimethyl-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
• CAS: 16085-50-0
• 化学式: C₆H₁₀N₄S₂
• mdl: MFCD00135059
• 分子量: 202.304
• InChiKey: STHDAFBSDYQXQG-UHFFFAOYSA-N

物化性质

• 熔点：
  182 °C
• 沸点：
  245.4±23.0 °C(Predicted)
• 密度：
  1.54±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  94.7
• 氢给体数：
  2
• 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：
  2933990090
• 安全说明：
  S26,S37/39
• 储存条件：
  2-8℃

SDS

Name:	1 5-Dimethyl-1h 5h-[1 2 4]triazolo[1 2-a][1 2 4]triazole-3 7-dithiol Material Safety Data Sheet
Synonym:
CAS:	16085-50-0

Section 1 - Chemical Product MSDS Name:1 5-Dimethyl-1h 5h-[1 2 4]triazolo[1 2-a][1 2 4]triazole-3 7-dithiol Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16085-50-0	1,5-Dimethyl-1H,5H-[1,2,4]triazolo[1,2		unlisted

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

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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.

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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.
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.

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

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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.

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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# 16085-50-0: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 182 - 184 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: C6H10N4S2
Molecular Weight: 202

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16085-50-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,5-Dimethyl-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithiol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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# 16085-50-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16085-50-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16085-50-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,5-二甲基-1h,5h-[1,2,4]噻唑并[1,2-a][1,2,4]噻唑-3,7-二硫醇 在 sodium hydroxide 、 双氧水 作用下， 生成 3,7-dimethyl-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dione
  参考文献：
  名称：

  Sunner, Svensk Kemisk Tidskrift, 1952, vol. 64, p. 121,129

  摘要：

  DOI：
• 作为产物：
  描述：

  hydrazinium thiocyanate 、 乙醛 在 盐酸 作用下， 生成 1,5-二甲基-1h,5h-[1,2,4]噻唑并[1,2-a][1,2,4]噻唑-3,7-二硫醇
  参考文献：
  名称：

  Sunner, Svensk Kemisk Tidskrift, 1952, vol. 64, p. 121,129

  摘要：

  DOI：

文献信息

• Facile Access to 3,7-Dialkyltetrahydro-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiones
  作者：Aamer Saeed、Pervaiz Channar、Fayaz Larik、Ulrich Flörke

  DOI：10.1055/s-0035-1561848

  日期：——

  A simple single-step methodology was developed to synthesize 3,7-dialkyltetrahydro-1 H ,5 H -[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiones in improved yields by acid-catalyzed reaction of thiosemicarbazide and aliphatic aldehydes in anhydrous ethanol at reflux temperature. The products were obtained in good to excellent yields. A plausible mechanism involving two successive intramolecular heterocyclizations

  开发了一种简单的单步方法来合成 3,7-二烷基四氢-1 H ,5 H -[1,2,4] 三唑并[1,2-a][1,2,4]三唑-1,5-通过在回流温度下，氨基硫脲和脂肪醛在无水乙醇中的酸催化反应，可以提高二硫酮的收率。以良好至极好的收率获得产物。还提出了一种可能的机制，涉及两个连续的氨基硫脲分子内杂环化。合成的化合物通过光谱方法进行表征，并通过 X 射线晶体学证实。这些 C-2 对称六杂原子稠合杂环有望具有特殊的应用。
• Miyatake, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1953, vol. 73, p. 460,462
  作者：Miyatake

  DOI：——

  日期：——
• Sunner, Svensk Kemisk Tidskrift, 1955, vol. 67, p. 361,363
  作者：Sunner

  DOI：——

  日期：——
• Futaki; Tosa, Chemical and pharmaceutical bulletin, 1958, vol. 6, p. 58,61
  作者：Futaki、Tosa

  DOI：——

  日期：——
• Sunner, Svensk Kemisk Tidskrift, 1952, vol. 64, p. 121,129
  作者：Sunner

  DOI：——

  日期：——