甲基-2-苯基-1,2,3-三唑-5-羧酸

甲基-2-苯基-1,2,3-三唑-5-羧酸 基本信息
CAS号 22300-56-7 分子式 C10H9N3O2
分子量 203.19700 精确质量  203.06900
PSA  68.01000 LogP  1.27390

基本信息 展开↓

CAS号:
22300-56-7
3D弹球模型:
立即前往扯扯看
分子式:
C10H9N3O2
分子量:
203.19700
中文名称:
甲基-2-苯基-1,2,3-三唑-5-羧酸
英文名称:
5-methyl-2-phenyltriazole-4-carboxylic acid
中文别名:
甲基-2-苯基-1,2,3-三唑-5-羧酸;
5-甲基-2-苯基-2H-1,2,3-三唑-4-羧酸
英文别名:
5-methyl-2-phenyltriazole-4-carboxylic acid;
5-methyl-2-phenyl-1,2,3-triazole-4-carboxylic acid;
(5-methyl-2-phenyl-2H-[1,2,3]triazol-4-yl)carboxylic acid;
5-methyl-2-phenyl-1H-[1,2,3]triazole-4-carboxylic acid;
4-Methyl-2-phenyl-1,2,3-triazole-5-carboxylic acid;
5-Methyl-2-phenyl-2H-[1,2,3]triazol-4-carbonsaeure;
5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid;
4-Methyl-2-phenyl-2H-1,2,3-triazole-5-carboxylic acid
精确分子量/精确质量:
203.06900
极性分子表面积/PSA:
68.01000
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:
MFCD00051653
BRN:
177649
InChI:
The Key: GQYQHAGPALBYDO-UHFFFAOYSA-N

生产制备方法及用途展开↓

合成制备方法



用途



物化性质展开↓

熔点:
200-202°C
沸点:
432.9ºC at 760 mmHg
闪点:
215.6ºC
蒸汽压:
2.91E-08mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触氧化物

其它信息:

1. 性状:白色晶体状粉末

2. 密度(g/mL,25/4):未确定

3. 相对蒸汽密度(g/mL,空气=1未确定

4. 熔点(ºC):200-202

5. 沸点(ºC,常压):未确定

6. 沸点(ºC,5.2kPa): 未确定

7. 折射率: 未确定

8. 闪点(ºC): 未确定

9. 比旋光度(º): 未确定

10. 自燃点或引燃温度(ºC): 未确定

11. 蒸气压(kPa,25ºC): 未确定

12. 饱和蒸气压(kPa,60ºC): 未确定

13. 燃烧热(KJ/mol):未确定

14. 临界温度(ºC): 未确定

15. 临界压力(KPa): 未确定

16. 油水(辛醇/水)分配系数的对数值: 未确定

17. 爆炸上限(%,V/V):未确定

18. 爆炸下限(%,V/V): 未确定

19. 溶解性:未确定


安全信息展开↓

海关代码:
2933990090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
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

  • 7673-93-0

    5-甲基-2-苯基-2H-1,2,3-噻唑-4-羧酸甲酯

  • ~90%

  • 22300-56-7

    甲基-2-苯基-1,2,3-三唑-5-羧酸

  • 187455-83-0

    187455-83-0

  • ~84%

  • 22300-56-7

    甲基-2-苯基-1,2,3-三唑-5-羧酸

  • 618-40-6

    1-甲基-1-苯肼

  • +

  • 5408-04-8

    2-(羟亚氨基)乙酰乙酸乙酯

  • 22300-56-7

    甲基-2-苯基-1,2,3-三唑-5-羧酸

毒理性展开↓

毒理学数据:


生态数据:

通常来说对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 5-Methyl-2-phenyl-2H-1 2 3-triazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS: 22300-56-7
Section 1 - Chemical Product   MSDS Name:5-Methyl-2-phenyl-2H-1 2 3-triazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
22300-56-7 5-Methyl-2-phenyl-2H-1,2,3-triazole-4- 97% unlisted
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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
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# 22300-56-7: 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: orange
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 200 - 202 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: C10H9N3O2
Molecular Weight: 203

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# 22300-56-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid - 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: 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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 22300-56-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 22300-56-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 22300-56-7 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↓

分子结构数据


1、   摩尔折射率:55.11

2、   摩尔体积(cm3/mol)150.4

3、   等张比容(90.2K)408.3

4、   表面张力(dyne/cm)54.2

5、   极化率(10-24cm3)21.84

计算化学数据


1.疏水参数计算参考值(XlogP):2.2

2.氢键供体数量:1

3.氢键受体数量:4

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68

7.重原子数量:15

8.表面电荷:0

9.复杂度:241

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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  • 7673-93-0

    5-甲基-2-苯基-2H-1,2,3-噻唑-4-羧酸甲酯

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下游产品

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    (5-甲基-2-苯基-2H-1,2,3-噻唑-4-基)甲醇

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    5-甲基-2-苯基-2H-1,2,3-噻唑-4-羧酸甲酯

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