2,5-双(4-吡啶)-1,3,4-噻二唑

2,5-双(4-吡啶)-1,3,4-噻二唑 基本信息
CAS号 15311-09-8 分子式 C12H8N4S
分子量 240.28400 精确质量 　240.04700
PSA 　79.80000 LogP 　2.66210
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
15311-09-8
3D弹球模型：
立即前往扯扯看
分子式：
C12H8N4S
分子量：
240.28400
中文名称：
2,5-双(4-吡啶)-1,3,4-噻二唑
英文名称：
2,5-dipyridin-4-yl-1,3,4-thiadiazole
中文别名：
2,5-双(4-吡啶)-1,3,4-噻二唑;
2,5-双(4-吡啶基)-1,3,4-噻二唑
英文别名：
2,5-dipyridin-4-yl-1,3,4-thiadiazole;
1,3,4-thiadiazole-2,5-di-4-pyridyl;
2,5-bis(pyrid-4-yl)-1,3,4-thiadiazole;
Pyridine,4,4'-(1,3,4-thiadiazole-2,5-diyl)di;
1,3,4-Thiazole,2,5-bis(4-piridinyl);
2,5-Bis(4-piridinyl)-1,3,4-thiadiazole;
4,4'-[1,3,4]thiadiazole-2,5-diyl-bis-pyridine;
4,4'-(1,3,4-Thiadiazole-2,5-diyl)dipyridine;
2,5-di(4-pyridyl)-1,3,4-thiadiazole;
1,3,4-THIADIAZOLE,2,5-BIS(4-PYRIDYL);
2,5-bis(4-pyridyl)-1,3,4-thiadiazole;
EINECS 239-353-2
精确分子量/精确质量：
240.04700
极性分子表面积/PSA：
79.80000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00044193
EINECS：
239-353-2
InChI：
The Key: UQDBUNOBHAOPPJ-UHFFFAOYSA-N

物化性质展开↓

熔点：
237-244 °C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.      性状：无可用

2.      密度（g/mL,25/4℃）：无可用

3.      相对蒸汽密度（g/mL,空气=1）：无可用

4.      熔点（ºC）：无可用

5.      沸点（ºC,常压）：无可用

6.      沸点（ºC,5.2kPa）：无可用

7.      折射率：无可用

8.      闪点（ºC）：237-244

9.      比旋光度（º）：无可用

10.   自燃点或引燃温度（ºC）：无可用

11.   蒸气压（kPa,25ºC）：无可用

12.   饱和蒸气压（kPa,60ºC）：无可用

13.   燃烧热（KJ/mol）：无可用

14.   临界温度（ºC）：无可用

15.   临界压力（KPa）：无可用

16.   油水（辛醇/水）分配系数的对数值：无可用

17.   爆炸上限（%,V/V）：无可用

18.   爆炸下限（%,V/V）：无可用

19.   溶解性：无可用

安全信息展开↓

海关代码：
2934999090

合成路线查看所有的合成路线

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    1,2-二异烟酰基肼

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    ~90%

  • 15311-09-8

    2,5-双(4-吡啶)-1,3,4-噻二唑

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    4-吡啶甲醛

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    ~84%

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  • 2196-13-6

    硫代异烟酰胺

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    2,5-双(4-吡啶)-1,3,4-噻二唑

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  • 89830-71-7

    4-吡啶甲亚胺酸肼

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UT8570500
CHEMICAL NAME :
Pyridine, 4,4'-(1,3,4-thiadiazole-2,5-diyl)di-
CAS REGISTRY NUMBER :
15311-09-8
BEILSTEIN REFERENCE NO. :
0198070
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C12-H8-N4-S

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - quail
DOSE/DURATION :
>316 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982
生态数据：

 

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 2 5-Bis-(4-Pyridyl)-1 3 4-Thiadiazole 95% Material Safety Data Sheet
Synonym: 1,3,4-Thiazole, 2,5-Bis (4-Piridinyl)-; Pyridine, 4,4'-(1,3,4-Thiadiazole-s,5-Diyl)Di-
CAS: 15311-09-8
Section 1 - Chemical Product   MSDS Name:2 5-Bis-(4-Pyridyl)-1 3 4-Thiadiazole 95% Material Safety Data Sheet
Synonym:1,3,4-Thiazole, 2,5-Bis (4-Piridinyl)-; Pyridine, 4,4'-(1,3,4-Thiadiazole-s,5-Diyl)Di-
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
15311-09-8 2,5-Bis(4-Pyridyl)-1,3,4-Thiadiazole 95% 239-353-2
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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Use with adequate ventilation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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 general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 15311-09-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: brown
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 239.00 - 240.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H8N4S
Molecular Weight: 240.28
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 15311-09-8: UT8570500 LD50/LC50:
Not available.
Carcinogenicity:
2,5-Bis(4-Pyridyl)-1,3,4-Thiadiazole - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 15311-09-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 15311-09-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 15311-09-8 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2934999090

概述：
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：66.18

2、  摩尔体积（m3/mol）：182.3

3、  等张比容（90.2K）：513.7

4、  表面张力（3.0dyne/cm）：62.9

5、  极化率（0.510-24cm3）：26.23

计算化学数据

1.疏水参数计算参考值（XlogP）:1.5

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积79.8

7.重原子数量:17

8.表面电荷:0

9.复杂度:215

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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