1,2,3-噻二唑-4-羧酰胺 | 4100-20-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 1,2,3-噻二唑-4-羧酰胺
• 英文名称: 1,2,3-thiadiazole-4-carboxamide
• 英文别名: [1,2,3]thiadiazole-4-carboxylic acid amide；1,2,3-Thiadiazol-4-carboxyamid；4-Carbamoyl-1,2,3-thiadiazol；thiadiazole-4-carboxamide
• CAS: 4100-20-3
• 化学式: C₃H₃N₃OS
• mdl: MFCD01567032
• 分子量: 129.142
• InChiKey: INWVNNCOIIHEPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  97.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2934999090

SDS

Name:	1 2 3-Thiadiazole-4-carboxamide 97% Material Safety Data Sheet
Synonym:
CAS:	4100-20-3

Section 1 - Chemical Product MSDS Name:1 2 3-Thiadiazole-4-carboxamide 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4100-20-3	1,2,3-Thiadiazole-4-carboxamide	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4100-20-3: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 216 - 218 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: C3H3N3OS
Molecular Weight: 129.14

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
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# 4100-20-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,2,3-Thiadiazole-4-carboxamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4100-20-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4100-20-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4100-20-3 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：

  1,2,3-噻二唑-4-羧酰胺 在 phosphorus pentoxide 作用下， 生成 4-Cyan-1,2,3-thiadiazol
  参考文献：
  名称：

  962.吡啶-4-羧酰肼的同类物。第二部分 1,2,3-噻二唑的衍生物

  摘要：

  DOI：

  10.1039/jr9650005166
• 作为产物：
  描述：

  1,2,3-噻重氮-4-酰氯 在 氨 作用下， 以 Petroleum ether 为溶剂， 反应 0.5h， 以70%的产率得到1,2,3-噻二唑-4-羧酰胺
  参考文献：
  名称：

  Synthesis and Antifungal Activities of Alkyl N-(1,2,3-Thiadiazole-4-Carbonyl) Carbamates and S-Alkyl N-(1,2,3-Thiadiazole-4-Carbonyl) Carbamothioates

  摘要：

  A series of alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamates and S-alkyl N-(1,2,3-thiadiazole-4-carbonyl) carbamothioates with unsubstituted or monobrominated straight chain alkyl groups were synthesized and evaluated as fungistatic agents against Gibberella zeae and Alternaria kikuchiana. These compounds showed variable antifungal activities at concentrations of 5 and 50,mu g/mL. The results showed that antifungal activities depended on the length of the alkyl chain with the optimal chain length of 6-11 carbons. Carbamic acid, (1,2,3-thiadiazole-4-ylcarbonyl)-, hexyl ester (4) showed a strong fungistatic activity against A. kikuchiana at both concentrations, with 90.7 and 54% growth inhibition at 50 and 5 mu g/mL, respectively. Carbamic acid, (1,2,3-thiadiazole-4-ylcarbonyl)-, heptyl ester (5); Carbamic acid, (1,2,3-thiadiazole-4-ylcarbonyl)-, octyl ester (6); and Carbamic acid, (1,2,3-thiadiazole-4-ylcarbonyl)-, undecyl ester (9) showed strong fungistatic activity against G. zeae at both concentrations. Their growth inhibitions against G. zeae at the concentration of 5,mu g/mL were 78, 63, and 59%, respectively.

  DOI：

  10.1021/jf0501746

文献信息

• Reaction of 1,2,3-thiadiazoles with base. II. Thioneesters from thioketene intermediates
  作者：R. Raap

  DOI：10.1139/v68-366

  日期：1968.7.1

  Alkynethiolates, generated from 1,2,3-thiadiazoles by a strong base, react with alcohols and alkanethiols to give thioneesters and dithioesters respectively. In this manner were prepared: dimethyl monothionemalonate, (methoxythiocarbonyl)acetamide, methyl phenylthioneacetate, and ethyl phenyldithioacetate. 2,ω-Diphenyl-1,4-dithiafulvene results from the reaction between lithium 2-phenylethynethiolate and water.

  由1,2,3-噻二唑通过强碱生成的炔基硫醇盐，与醇类和烷基硫醇反应，分别得到硫代酯和二硫代酯。通过这种方法合成了以下化合物：二甲基单硫代顺丁烯二酸酯，(甲氧基硫酰基)乙酰胺，甲基苯基硫代乙酯和乙基苯基二硫代乙酯。2-苯基乙炔基硫醇锂与水反应得到2,ω-二苯基-1,4-二噻吩。

• Looker,J.H.; Wilson,L.W., Journal of Heterocyclic Chemistry, 1965, vol. 2, p. 348 - 354
  作者：Looker,J.H.、Wilson,L.W.

  DOI：——

  日期：——