3-苯基-1H-吡唑-4-甲醛

3-苯基-1H-吡唑-4-甲醛 基本信息
CAS号 26033-20-5 分子式 C10H8N2O
分子量 172.18300 精确质量  172.06400
PSA  45.75000 LogP  1.88920

基本信息 展开↓

CAS号:
26033-20-5
3D弹球模型:
立即前往扯扯看
分子式:
C10H8N2O
分子量:
172.18300
中文名称:
3-苯基-1H-吡唑-4-甲醛
英文名称:
5-phenyl-1H-pyrazole-4-carbaldehyde
中文别名:
3-苯基-1H-吡唑-4-甲醛;
3-苯基吡唑-4-甲醛
英文别名:
5-phenyl-1H-pyrazole-4-carbaldehyde;
3-Phenyl-1H-Pyrazole-4-Carbaldehyde;
3-Phenyl-4-formylpyrazole;
3-phenylpyrazole-4-carboxaldehyde;
3-phenyl-1(2)H-pyrazole-4-carbaldehyde;
3-Phenyl-1H-pyrazole-4-carboxaldehyde;
3-phenylpyrazole-4-carbaldehyde;
5-phenylpyrazole-4-carbaldehyde;
3-phenyl-4-pyrazolecarbaldehyde;
3-Phenyl-1H-pyrazole-4-carbaldehyde;
3-Phenylpyrazole-4-carbaldehyde
精确分子量/精确质量:
172.06400
极性分子表面积/PSA:
45.75000
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:
MFCD00216971
InChI:
InChI=1/C10H8N2O/c13-7-9-6-11-12-10(9)8-4-2-1-3-5-8/h1-7H,(H,11,12)

物化性质展开↓

密度:
1.248g/cm3
熔点:
146-148ºC
沸点:
421.7ºC at 760mmHg
闪点:
210.3ºC
折射率:
1.646
蒸汽压:
2.55E-07mmHg at 25°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):146-148

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):无可用

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:
2933199090
危险类别码:
36/37/38
安全说明:
37/39-26
危险标志:
Xi

合成路线查看所有的合成路线

  • 2492-30-0

    (Z)-1-(1-苯乙烷)氨基脲

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • ~87%

  • 26033-20-5

    3-苯基-1H-吡唑-4-甲醛

  • 2492-30-0

    (Z)-1-(1-苯乙烷)氨基脲

  • 26033-20-5

    3-苯基-1H-吡唑-4-甲醛

  • 98-86-2

    苯乙酮

  • 26033-20-5

    3-苯基-1H-吡唑-4-甲醛

毒理性展开↓

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: 3-Phenyl-1H-Pyrazole-4-Carboxaldehyde 98% (HPLC) Material Safety Data Sheet
Synonym: 4-Formyl-3-Phenylpyrazole
CAS: 26033-20-5
Section 1 - Chemical Product   MSDS Name:3-Phenyl-1H-Pyrazole-4-Carboxaldehyde 98% (HPLC) Material Safety Data Sheet
Synonym:4-Formyl-3-Phenylpyrazole

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
26033-20-5 3-Phenyl-1H-Pyrazole-4-Carboxaldehyde 98% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. No information found.
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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. Use only in a well-ventilated area.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
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 ventilation to keep airborne concentrations low.
Exposure Limits CAS# 26033-20-5: 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: Powder
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140 - 144 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: 25 MG/ML (100C)
Specific Gravity/Density:
Molecular Formula: C10H8N2O
Molecular Weight: 172.19

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 26033-20-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Phenyl-1H-Pyrazole-4-Carboxaldehyde - 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
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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 26033-20-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 26033-20-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 26033-20-5 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↓

分子结构数据


1   摩尔折射率:50.12

2   摩尔体积m3/mol137.9

3   等张比容(90.2K):379.4

4   表面张力dyne/cm57.2

5   极化率10-24cm319.86

计算化学数据


1.疏水参数计算参考值(XlogP):1.3

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:2

5.互变异构体数量:4

6.拓扑分子极性表面积45.8

7.重原子数量:13

8.表面电荷:0

9.复杂度:178

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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