[1,2,4]三唑[4,3-A]吡啶-3-硫醇

[1,2,4]三唑[4,3-A]吡啶-3-硫醇 基本信息
CAS号 6952-68-7 分子式 C6H5N3S
分子量 151.18900 精确质量  151.02000
PSA  65.18000 LogP  1.39190

基本信息 展开↓

CAS号:
6952-68-7
3D弹球模型:
立即前往扯扯看
分子式:
C6H5N3S
分子量:
151.18900
中文名称:
[1,2,4]三唑[4,3-A]吡啶-3-硫醇
英文名称:
[1,2,4]Triazolo[4,3-a]pyridine-3-thiol
中文别名:
[1,2,4]三唑[4,3-A]吡啶-3-硫醇;
1,2,4-三唑[4,3-a]吡啶-3-硫醇;
1,2,4-三氮唑并[4,3-A]吡啶-3(2H)-硫酮
英文别名:
[1,2,4]Triazolo[4,3-a]pyridine-3-thiol;
2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
精确分子量/精确质量:
151.02000
极性分子表面积/PSA:
65.18000
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。
InChI:
The Key: ZQMDNIPQCWNIMG-UHFFFAOYSA-N

物化性质展开↓

密度:
1.49 g/cm3
熔点:
209-210ºC
沸点:
235.1ºC at 760 mmHg
闪点:
96ºC
折射率:
1.784

安全信息展开↓

海关代码:
2933990090
危险类别码:
R20/21/22
安全说明:
S36/37
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 75-15-0

    二硫化碳

  • +

  • 4930-98-7

    2-肼吡啶

  • ~83%

  • 6952-68-7

    [1,2,4]三唑[4,3-A]吡啶-3-硫醇

  • 4930-98-7

    2-肼吡啶

  • +

  • 64-17-5

    乙醇

  • +

  • 584-10-1

    Potassium thiocarbonate (K2CS3)

  • +

  • 64-19-7

    乙酸

  • 6952-68-7

    [1,2,4]三唑[4,3-A]吡啶-3-硫醇

  • 4930-98-7

    2-肼吡啶

  • +

  • 584-10-1

    Potassium thiocarbonate (K2CS3)

  • 6952-68-7

    [1,2,4]三唑[4,3-A]吡啶-3-硫醇

MSDS 展开↓

Name: [1 2 4]Triazolo[4 3-a]pyridine-3-thiol 97% Material Safety Data Sheet
Synonym:
CAS: 6952-68-7
Section 1 - Chemical Product   MSDS Name:[1 2 4]Triazolo[4 3-a]pyridine-3-thiol 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6952-68-7 [1,2,4]Triazolo[4,3-a]pyridine-3-thiol 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:

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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6952-68-7: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C6H5N3S
Molecular Weight: 151.19

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6952-68-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
[1,2,4]Triazolo[4,3-a]pyridine-3-thiol - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 6952-68-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6952-68-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6952-68-7 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:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):0.6

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积59.7

7.重原子数量:10

8.表面电荷:0

9.复杂度:264

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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