3-氨基-4-溴-2-甲基吡唑

3-氨基-4-溴-2-甲基吡唑 基本信息
CAS号 105675-85-2 分子式 C4H6BrN3
分子量 176.01500 精确质量  174.97500
PSA  43.84000 LogP  1.34600

基本信息 展开↓

CAS号:
105675-85-2
分子式:
C4H6BrN3
分子量:
176.01500
中文名称:
3-氨基-4-溴-2-甲基吡唑
英文名称:
3-AMINO-4-BROMO-2-METHYLPYRAZOLE
中文别名:
3-氨基-4-溴-2-甲基吡唑;
3-氨基-4-溴-2-甲基-1H-吡唑;
5-氨基-4-溴-1-甲基吡唑;
4-溴-1-甲基-1H-吡唑-5-胺;
N-2-甲基-5-氨基-4-溴吡唑;
5-氨基-4-溴-1-甲基-1H-吡唑
英文别名:
3-AMINO-4-BROMO-2-METHYLPYRAZOLE;
4-Bromo-1-methyl-1H-pyrazol-5-amine;
4-bromo-2-methylpyrazol-3-amine
精确分子量/精确质量:
174.97500
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:
MFCD00068157
EINECS:
000-000-0
BRN:
7579192

物化性质展开↓

密度:
1.91 g/cm3
熔点:
104 °C
沸点:
274.6ºC at 760 mmHg
闪点:
119.9ºC
折射率:
1.678
蒸汽压:
0.00535mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离氧化剂。

稳定性相关:

常温常压下稳定,避免与强氧化剂接触。

 

其它信息:

1.      性状:奶油色无气味粉末

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):104

5.      沸点(ºC,常压):未确定

6.      沸点(ºC48mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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↓

危险类别码:
R36/37
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;

毒理性展开↓

生态数据:

该物质对环境不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Bromo-1-methyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym: 3-Amino-4-bromo-2-methylparazol
CAS: 105675-85-2
Section 1 - Chemical Product   MSDS Name:4-Bromo-1-methyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym:3-Amino-4-bromo-2-methylparazol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
105675-85-2 4-Bromo-1-methyl-1H-pyrazol-5-amine 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# 105675-85-2: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 103 - 104 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: C4H6BrN3
Molecular Weight: 176.02

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, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 105675-85-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-1-methyl-1H-pyrazol-5-amine - 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# 105675-85-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 105675-85-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 105675-85-2 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:34.72

2、摩尔体积(cm3/mol):92

3、等张比容(90.2K):251

4、表面张力(dyne/cm):55.3

5、介电常数:无可用的

6、极化率(10-24cm3):13.76

7、单一同位素质量:174.974502 Da

8、标称质量:175 Da

9、平均质量:176.0145 Da

计算化学数据


1.疏水参数计算参考值(XlogP):0.6

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:3

6.拓扑分子极性表面积43.8

7.重原子数量:8

8.表面电荷:0

9.复杂度:87.4

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

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便