1-[2-硝基-4-(三氟甲基)苯基]哌啶

1-[2-硝基-4-(三氟甲基)苯基]哌啶 基本信息
CAS号 1692-79-1 分子式 C12H13F3N2O2
分子量 274.23900 精确质量  274.09300
PSA  49.06000 LogP  4.19210

基本信息 展开↓

CAS号:
1692-79-1
3D弹球模型:
立即前往扯扯看
分子式:
C12H13F3N2O2
分子量:
274.23900
中文名称:
1-[2-硝基-4-(三氟甲基)苯基]哌啶
英文名称:
1-(2-Nitro-4-(trifluoromethyl)phenyl)piperidine
中文别名:
1-[2-硝基-4-(三氟甲基)苯基]哌啶;
Nitrotrifluoromethylphenylpiperidine 3-Nitro-4-(piperidin-1-yl)Benzotrifluoride 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
英文别名:
1-(2-Nitro-4-(trifluoromethyl)phenyl)piperidine;
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
精确分子量/精确质量:
274.09300
极性分子表面积/PSA:
49.06000
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: ZKCJWUWQXSPDEO-UHFFFAOYSA-N

物化性质展开↓

密度:
1.324g/cm3
熔点:
48-50ºC
沸点:
342.8ºC at 760mmHg
闪点:
161.1ºC
折射率:
1.516
蒸汽压:
7.34E-05mmHg at 25°C
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):48-50

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↓

危险类别码:
R36/37/38
安全说明:
S26-S37/39
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

  • 110-89-4

    哌啶

  • +

  • 121-17-5

    4-氯-3-硝基三氟甲苯

  • ~99%

  • 1692-79-1

    1-[2-硝基-4-(三氟甲基)苯基]哌啶

  • 110-89-4

    哌啶

  • +

  • 367-86-2

    4-氟-3-硝基三氟甲苯

  • ~99%

  • 1692-79-1

    1-[2-硝基-4-(三氟甲基)苯基]哌啶

  • 110-89-4

    哌啶

  • +

  • 1960-59-4

    2-nitro-1-phenoxy-4-(trifluoromethyl)benzene

  • 1692-79-1

    1-[2-硝基-4-(三氟甲基)苯基]哌啶

MSDS 展开↓

Name: 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine 97% Material Safety Data Sheet
Synonym:
CAS: 1692-79-1
Section 1 - Chemical Product   MSDS Name:1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1692-79-1 1-[2-Nitro-4-(trifluoromethyl)phenyl]p 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# 1692-79-1: 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: Crystals
Color: orange
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 48 - 50 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: C12H13F3N2O2
Molecular Weight: 274

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, acrid smoke and fumes, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1692-79-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine - 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# 1692-79-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1692-79-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1692-79-1 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:62.59

2、   摩尔体积(m3/mol):207.0

3、   等张比容(90.2K):519.8

4、   表面张力(dyne/cm):39.7

5、   介电常数(F/m):无可用

6、   极化率10-24cm3):24.81

计算化学数据


1.疏水参数计算参考值(XlogP):3.6

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积49.1

7.重原子数量:19

8.表面电荷:0

9.复杂度:324

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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