1,3-二甲基-1H-吡唑-5-甲酰胺

1,3-二甲基-1H-吡唑-5-甲酰胺 基本信息
CAS号 136678-93-8 分子式 C6H9N3O
分子量 139.15500 精确质量  139.07500
PSA  60.91000 LogP  0.52770

基本信息 展开↓

CAS号:
136678-93-8
3D弹球模型:
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分子式:
C6H9N3O
分子量:
139.15500
中文名称:
1,3-二甲基-1H-吡唑-5-甲酰胺
英文名称:
1,3-Dimethyl-1H-pyrazole-5-carboxamide
中文别名:
1,3-二甲基-1H-吡唑-5-甲酰胺;
1,3-二甲基-1H-吡唑-5-羧酰胺
英文别名:
1,3-Dimethyl-1H-pyrazole-5-carboxamide;
2,5-dimethylpyrazole-3-carboxamide
精确分子量/精确质量:
139.07500
极性分子表面积/PSA:
60.91000
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:
MFCD00833259
InChI:
InChI=1/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)

物化性质展开↓

密度:
1.28 g/cm3
熔点:
164 °C
沸点:
288.7ºCat 760 mmHg
闪点:
128.4ºC
折射率:
1.6
蒸汽压:
0.0023mmHg at 25°C
其它信息:

1.熔点(760 mmHg,ºC):164-165

安全信息展开↓

安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi

合成路线查看所有的合成路线

  • 5744-40-1

    1,3-二甲基-1H-吡唑-5-甲酸乙酯

  • ~75%

  • 136678-93-8

    1,3-二甲基-1H-吡唑-5-甲酰胺

MSDS 展开↓

Name: 1 3-Dimethyl-1H-pyrazole-5-carboxamide 97% Material Safety Data Sheet
Synonym:
CAS: 136678-93-8
Section 1 - Chemical Product   MSDS Name:1 3-Dimethyl-1H-pyrazole-5-carboxamide 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
136678-93-8 1,3-Dimethyl-1H-pyrazole-5-carboxamide 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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.

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:
Do not induce vomiting. 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.

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# 136678-93-8: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 164 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: C6H9N3O
Molecular Weight: 139

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 136678-93-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Dimethyl-1H-pyrazole-5-carboxamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 136678-93-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 136678-93-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 136678-93-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:37.04

2、  摩尔体积(cm3/mol):108.2

3、  等张比容(90.2K):282.8

4、  表面张力(dyne/cm):46.6

5、  极化率(10-24cm3):14.68

计算化学数据


1.疏水参数计算参考值(XlogP):-0.2

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:1

5.互变异构体数量:2

6.拓扑分子极性表面积60.9

7.重原子数量:10

8.表面电荷:0

9.复杂度:148

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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