5-氨基-1,3-二苯基哌唑

5-氨基-1,3-二苯基哌唑 基本信息
CAS号 5356-71-8 分子式 C15H13N3
分子量 235.28400 精确质量 　235.11100
PSA 　43.84000 LogP 　3.70270
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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：
5356-71-8
3D弹球模型：
立即前往扯扯看
分子式：
C15H13N3
分子量：
235.28400
中文名称：
5-氨基-1,3-二苯基哌唑
英文名称：
2,5-diphenylpyrazol-3-amine
中文别名：
5-氨基-1,3-二苯基哌唑;
5-氨基-1,3-二苯基吡唑
英文别名：
2,5-diphenylpyrazol-3-amine;
5-Amino-1,3-diphenyl-1H-pyrazole;
1,3-diphenylpyrazole-5-ylamine;
1,3-DIPHENYL-1H-PYRAZOL-5-YLAMINE;
1,3-diphenyl-5-pyrazolamine;
1,3-Diphenyl-5-amino pyrazole;
1,3-Diphenyl-1H-pyrazol-5-amine;
5-Amino-1,3-diphenylpyrazole;
Pyrazole,5-amino-1,3-diphenyl;
2,5-diphenyl-3-aminopyrazole;
1H-Pyrazol-5-amine,1,3-diphenyl
精确分子量/精确质量：
235.11100
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：
MFCD00084878
InChI：
The Key: SXOFMEWDEKEVJU-UHFFFAOYSA-N

物化性质展开↓

密度：
1.17g/cm3
熔点：
129-132°C
沸点：
454ºC at 760mmHg
闪点：
228.4ºC
折射率：
1.646
存储条件/存储方法：

 避光，阴凉干燥处，密封保存  

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：未确定

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）：129-132

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（℃）：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：
2933199090
危险类别码：
36/37/38
安全说明：
S26-S36/37/39
RTECS号：
UQ5580000
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

合成路线查看所有的合成路线

  • 614-16-4

    苯甲酰乙腈

  • +

  • 100-63-0

    苯肼

  • →

    ~94%

  • 5356-71-8

    5-氨基-1,3-二苯基哌唑

  • 591-50-4

    碘苯

  • +

  • 827-41-8

    3-苯基-1H-吡唑-5-胺

  • →

    ~90%

  • 5356-71-8

    5-氨基-1,3-二苯基哌唑

  • 935-02-4

    3-苯基丙炔腈

  • +

  • 100-63-0

    苯肼

  • →

    ~87%

  • 5356-71-8

    5-氨基-1,3-二苯基哌唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UQ5580000
CHEMICAL NAME :
Pyrazole, 5-amino-1,3-diphenyl-
CAS REGISTRY NUMBER :
5356-71-8
BEILSTEIN REFERENCE NO. :
0181333
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H13-N3
MOLECULAR WEIGHT :
235.31

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
315 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 27,295,1964
毒理学数据：

急性毒性：

大鼠腹膜LDLo：315mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。

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: 1 3-Diphenyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym:
CAS: 5356-71-8
Section 1 - Chemical Product   MSDS Name:1 3-Diphenyl-1H-pyrazol-5-amine 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5356-71-8 1,3-Diphenyl-1H-pyrazol-5-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# 5356-71-8: 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: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 129 - 132 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: C15H13N3
Molecular Weight: 235
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, oxidizing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5356-71-8: UQ5580000 LD50/LC50:
Not available.
Carcinogenicity:
1,3-Diphenyl-1H-pyrazol-5-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# 5356-71-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5356-71-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5356-71-8 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

分子性质数据：

1、   摩尔折射率：72.95

2、   摩尔体积（m3/mol）：200.8

3、   等张比容（90.2K）：530.1

4、   表面张力（dyne/cm）：48.5

5、   极化率（10-24cm3）：28.92

计算化学数据

1.疏水参数计算参考值（XlogP）:3.2

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:3

6.拓扑分子极性表面积43.8

7.重原子数量:18

8.表面电荷:0

9.复杂度:257

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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