7-[3-(三幅甲基)苯基吡唑[1,5-a]嘧啶-3-甲酰胺

7-[3-(三幅甲基)苯基吡唑[1,5-a]嘧啶-3-甲酰胺 基本信息
CAS号 115930-92-2 分子式 C14H9F3N4O
分子量 306.24300 精确质量  306.07300
PSA  73.28000 LogP  3.21430

基本信息 展开↓

CAS号:
115930-92-2
3D弹球模型:
立即前往扯扯看
分子式:
C14H9F3N4O
分子量:
306.24300
中文名称:
7-[3-(三幅甲基)苯基吡唑[1,5-a]嘧啶-3-甲酰胺
英文名称:
7-[3-(TRIFLUOROMETHYL)PHENYL]PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
中文别名:
7-[3-(三幅甲基)苯基吡唑[1,5-a]嘧啶-3-甲酰胺;
7-[3-(三氟甲基)苯基吡唑[1,5-A]嘧啶-3-甲酰胺
英文别名:
7-[3-(TRIFLUOROMETHYL)PHENYL]PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE;
7-(3-(Trifluoromethyl)phenyl)pyrazolo(1,5-a)-pyrimidine-3-carboxamide
精确分子量/精确质量:
306.07300
极性分子表面积/PSA:
73.28000
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。
InChI:
The Key: NISNJNISVXZUQS-UHFFFAOYSA-N

物化性质展开↓

密度:
1.52g/cm3
折射率:
1.64
蒸汽压:
3.88E-07mmHg at 25°C
其它信息:

1.        性状:未确定

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):未确定

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,20ºC):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:未确定

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
26-36/37/39
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 72851-20-8

    7-(α,α,α-trifluoro-m-tolyl)-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

  • 115930-92-2

    7-[3-(三幅甲基)苯基吡唑[1,5-a]嘧啶-3-甲酰胺

MSDS 展开↓

Name: 7-[3-(Trifluoromethyl)phenyl]pyrazolo[1 5-a]pyrimidine-3-carboxamide Material Safety Data Sheet
Synonym:
CAS: 115930-92-2
Section 1 - Chemical Product   MSDS Name:7-[3-(Trifluoromethyl)phenyl]pyrazolo[1 5-a]pyrimidine-3-carboxamide Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
115930-92-2 7-[3-(Trifluoromethyl)phenyl]pyrazolo[ 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.
Store under an inert atmosphere.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 115930-92-2: 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: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C14H9F3N4O
Molecular Weight: 306

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 115930-92-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
7-[3-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 115930-92-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 115930-92-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 115930-92-2 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:72.39

2、摩尔体积(cm3/mol):200.8

3、等张比容(90.2K):532.3

4、表面张力(dyne/cm):49.3

5、介电常数:无可用的

6、极化率(10-24cm3):28.69

7、单一同位素质量:306.072846 Da

8、标称质量:306 Da

9、平均质量:306.2427 Da

计算化学数据


1.疏水参数计算参考值(XlogP):1.7

2.氢键供体数量:1

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:2

6.拓扑分子极性表面积73.3

7.重原子数量:22

8.表面电荷:0

9.复杂度:431

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

上下游相关产品

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下游产品

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