1,3,5-三甲基-1H-吡唑-4-甲醛

1,3,5-三甲基-1H-吡唑-4-甲醛 基本信息
CAS号 2644-93-1 分子式 C7H10N2O
分子量 138.16700 精确质量  138.07900
PSA  34.89000 LogP  0.84940

基本信息 展开↓

CAS号:
2644-93-1
3D弹球模型:
立即前往扯扯看
分子式:
C7H10N2O
分子量:
138.16700
中文名称:
1,3,5-三甲基-1H-吡唑-4-甲醛
英文名称:
1,3,5-trimethylpyrazole-4-carbaldehyde
中文别名:
1,3,5-三甲基-1H-吡唑-4-甲醛;
1,3,5-三甲基-吡唑-4-甲醛
英文别名:
1,3,5-trimethylpyrazole-4-carbaldehyde;
4-formyl-1,3,5-trimethylpyrazole;
1,3,5-trimethyl-1H-pyrazol-4-carbaldehyde;
1,3,5-Trimethyl-1H-pyrazole-4-carbaldehyde;
1,3,5-trimethyl-4-formylpyrazole;
1,3,5-Trimethyl-1H-pyrazol-4-carbaldehyd;
1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde;
1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde;
trimethyl-1H-pyrazole-4-carbaldehyde
精确分子量/精确质量:
138.07900
极性分子表面积/PSA:
34.89000
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:
MFCD00159623
InChI:
InChI=1/C7H10N2O/c1-5-7(4-10)6(2)9(3)8-5/h4H,1-3H3

物化性质展开↓

密度:
1.09g/cm3
熔点:
71 °C
沸点:
132°C/12mm
闪点:
132°C/12mm
折射率:
1.536
蒸汽压:
0.0376mmHg at 25°C

安全信息展开↓

海关代码:
2933199090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39-S24/25-S22
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 1072-91-9

    1,3,5-三甲基吡唑

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • ~59%

  • 2644-93-1

    1,3,5-三甲基-1H-吡唑-4-甲醛

  • 72374-18-6

    ethyl 2-azido-3-(1,3,5-trimethylpyrazol-4-yl)propenoate

  • ~16%

  • 2644-93-1

    1,3,5-三甲基-1H-吡唑-4-甲醛

  • +

  • 72374-19-7

    N-(2,2-dichloro-1-phenyl-1-propylidene)aniline

  • 72374-18-6

    ethyl 2-azido-3-(1,3,5-trimethylpyrazol-4-yl)propenoate

  • ~16%

  • 2644-93-1

    1,3,5-三甲基-1H-吡唑-4-甲醛

  • +

  • 95264-45-2

    95264-45-2

MSDS 展开↓

Name: 1 3 5-Trimethyl-1H-pyrazole-4-carbaldehyde 90+% Material Safety Data Sheet
Synonym: 4-Formyl-1,3,5-trimethyl -1H-pyrazol
CAS: 2644-93-1
Section 1 - Chemical Product   MSDS Name:1 3 5-Trimethyl-1H-pyrazole-4-carbaldehyde 90+% Material Safety Data Sheet
Synonym:4-Formyl-1,3,5-trimethyl -1H-pyrazol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2644-93-1 1,3,5-Trimethyl-1H-pyrazole-4-carbalde 90+% 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:
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# 2644-93-1: 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: pale yellow
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 77 - 78 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: C7H10N2O
Molecular Weight: 138.17

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2644-93-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3,5-Trimethyl-1H-pyrazole-4-carbaldehyde - 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# 2644-93-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2644-93-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2644-93-1 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:2933199090

概述:
2933199090. 其他结构上有非稠合吡唑环化合物. 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:
2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. 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):0.5

2.氢键供体数量:0

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:无

6.拓扑分子极性表面积34.9

7.重原子数量:10

8.表面电荷:0

9.复杂度:138

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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