1,3,5-三甲基-吡唑-4-胺

1,3,5-三甲基-吡唑-4-胺 基本信息
CAS号 28466-21-9 分子式 C6H11N3
分子量 125.17200 精确质量 　125.09500
PSA 　43.84000 LogP 　1.20030
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
28466-21-9
3D弹球模型：
立即前往扯扯看
分子式：
C6H11N3
分子量：
125.17200
中文名称：
1,3,5-三甲基-吡唑-4-胺
英文名称：
4-AMINO-1,3,5-TRIMETHYLPYRAZOLE
中文别名：
1,3,5-三甲基-吡唑-4-胺;
4-氨基-1,3,5-三甲基吡唑;
4-氨基-1,3,5-三甲基-1H-吡唑
英文别名：
4-AMINO-1,3,5-TRIMETHYLPYRAZOLE;
1,3,5-trimethyl-1H-4-aminopyrazole;
AKOS PAO-0230;
4-Amino-1,3,5-trimethyl-1H-pyrazole;
4-Amino-2,3,5-trimethyl-2H-pyrazole;
1,3,5-trimethyl-1H-pyrazol-4-ylamine;
1,3,5-trimethyl-4-aminopyrazole;
4-amino-1,3,5-trimethyl-1H-pyrazole;
4-amino-1,3,5-trimethyl-pyrazol;
1,3,5-Trimethyl-4-pyrazolamine;
1,3,5-TRIMETHYL-1H-PYRAZOL-4-AMINE
精确分子量/精确质量：
125.09500
极性分子表面积/PSA：
43.84000
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：
MFCD00052883
EINECS：
000-000-0
BRN：
110739
InChI：
InChI=1/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3

物化性质展开↓

外观与性状：
棕色固体
密度：
1.13 g/cm3
熔点：
96 °C
沸点：
236.3ºC at 760 mmHg
闪点：
96.7ºC
折射率：
1.568
蒸汽压：
0.048mmHg at 25°C
稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应

避免氧化物

其它信息：

1.         性状：白色或灰黄色的晶体状粉末

2.         密度（g/mL,25℃）：未确定

3.         相对蒸汽密度（g/mL,空气=1）：未确定

4.         熔点（ºC）：99-105

5.         沸点（ºC,常压）：未确定

6.         沸点（ºC, KPa）：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（Pa,23ºC）：未确定

12.      饱和蒸气压（KPa,20ºC）：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：不溶于水

安全信息展开↓

海关代码：
2933199090
安全说明：
S22-S24/25
RTECS号：
UQ6125100
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 7171-70-2

    1,3,5-Trimethyl-4-nitroso-1H-pyrazole

  • →

    ~78%

  • 28466-21-9

    1,3,5-三甲基-吡唑-4-胺

  • 1125-30-0

    4-硝基-1,3,5-三甲基吡唑

  • →

    ~72%

  • 28466-21-9

    1,3,5-三甲基-吡唑-4-胺

  • 15801-69-1

    4-溴-1,3,5-三甲基吡唑

  • →

    ~39%

  • 28466-21-9

    1,3,5-三甲基-吡唑-4-胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UQ6125100
CHEMICAL NAME :
Pyrazole, 4-amino-1,3,5-trimethyl-
CAS REGISTRY NUMBER :
28466-21-9
BEILSTEIN REFERENCE NO. :
0110739
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C6-H11-N3
MOLECULAR WEIGHT :
125.20

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 25,592,1970
毒理学数据：

1、   急性毒性：小鼠皮下LD50：>500mg/kg

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 1 3 5-Trimethyl-1H-pyrazol-4-amine 97% Material Safety Data Sheet
Synonym:
CAS: 28466-21-9
Section 1 - Chemical Product   MSDS Name:1 3 5-Trimethyl-1H-pyrazol-4-amine 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
28466-21-9 1,3,5-Trimethyl-1H-pyrazol-4-amine 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:
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# 28466-21-9: 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: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 102 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: C6H11N3
Molecular Weight: 125
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, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 28466-21-9: UQ6125100 LD50/LC50:
Not available.
Carcinogenicity:
1,3,5-Trimethyl-1H-pyrazol-4-amine - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
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# 28466-21-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 28466-21-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 28466-21-9 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）:0.4

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:无

6.拓扑分子极性表面积43.8

7.重原子数量:9

8.表面电荷:0

9.复杂度:105

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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