3-羟基甲基-5-甲基硫代-1,3,4-噻二唑-2(3h)-硫酮 | 90567-39-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 3-羟基甲基-5-甲基硫代-1,3,4-噻二唑-2(3h)-硫酮
• 英文名称: 3-(hydroxymethyl)-5-(methylthio)-1,3,4-thiadiazoline-2-thione
• 英文别名: 3-hydroxymethyl-5-methylsulfanyl-3H-[1,3,4]thiadiazole-2-thione；3-(Hydroxymethyl)-5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione；3-(hydroxymethyl)-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
• CAS: 90567-39-8
• 化学式: C₄H₆N₂OS₃
• 分子量: 194.302
• InChiKey: MJWMAVRBFRLQGM-UHFFFAOYSA-N

物化性质

• 熔点：
  72-74 °C
• 沸点：
  306.9±44.0 °C(Predicted)
• 密度：
  1?+-.0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

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

SDS

Name:	3-(Hydroxymethyl)-5-(methylthio)-1 3 4-thiadiazole-2(3H)-thione 97% Material Safety Data Sheet
Synonym:
CAS:	90567-39-8

Section 1 - Chemical Product MSDS Name:3-(Hydroxymethyl)-5-(methylthio)-1 3 4-thiadiazole-2(3H)-thione 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
90567-39-8	3-(Hydroxymethyl)-5-(methylthio)-1,3,4	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# 90567-39-8: 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: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 72 - 74 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: C4H6N2OS3
Molecular Weight: 194

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acid chlorides, bases, acids, reducing agents, oxidizing agents, amines.
Hazardous Decomposition Products:
Nitrogen oxides, 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# 90567-39-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Hydroxymethyl)-5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione - 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# 90567-39-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90567-39-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90567-39-8 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-羟基甲基-5-甲基硫代-1,3,4-噻二唑-2(3h)-硫酮 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以63%的产率得到3-(chloromethyl)-5-(methylthio)-1,3,4-thiadiazoline-2-thione
  参考文献：
  名称：

  Chemistry of N-heterocyclic sulfur compounds. Reaction of 2,5-dimercapto-1,3,4-thiadiazoles with 1,.omega.-dibromoalkanes. Synthesis of tetrathia[(n + 2).(n + 2)](2,5)-1,3-4-thiadiazolophanes and dithia[(n + 1).(n + 1)](3,5)-1,3,4-thiadiazolinophanedithiones

  摘要：

  DOI：

  10.1021/jo00379a017
• 作为产物：
  描述：

  聚合甲醛 、 5-(甲硫基)-1,3,4-噻二唑-2-硫醇 以 乙醇 、 水 为溶剂， 反应 0.5h， 以82%的产率得到3-羟基甲基-5-甲基硫代-1,3,4-噻二唑-2(3h)-硫酮
  参考文献：
  名称：

  Chemistry of N-heterocyclic sulfur compounds. Reaction of 2,5-dimercapto-1,3,4-thiadiazoles with 1,.omega.-dibromoalkanes. Synthesis of tetrathia[(n + 2).(n + 2)](2,5)-1,3-4-thiadiazolophanes and dithia[(n + 1).(n + 1)](3,5)-1,3,4-thiadiazolinophanedithiones

  摘要：

  DOI：

  10.1021/jo00379a017

文献信息

• PAPPLARDO S.; BOTTINO F.; TRINGALI C., J. ORG. CHEM., 52,(1987) N 3, 405-412
  作者：PAPPLARDO S.、 BOTTINO F.、 TRINGALI C.

  DOI：——

  日期：——
• Chemistry of N-heterocyclic sulfur compounds. Reaction of 2,5-dimercapto-1,3,4-thiadiazoles with 1,.omega.-dibromoalkanes. Synthesis of tetrathia[(n + 2).(n + 2)](2,5)-1,3-4-thiadiazolophanes and dithia[(n + 1).(n + 1)](3,5)-1,3,4-thiadiazolinophanedithiones
  作者：Sebastiano Pappalardo、Francesco Bottino、Corrado Tringali

  DOI：10.1021/jo00379a017

  日期：1987.2

表征谱图