4-(三氟甲氧基)苯甲胺

4-(三氟甲氧基)苯甲胺 基本信息
CAS号 93919-56-3 分子式 C8H8F3NO
分子量 191.15000 精确质量  191.05600
PSA  35.25000 LogP  2.74420

基本信息 展开↓

CAS号:
93919-56-3
3D弹球模型:
立即前往扯扯看
分子式:
C8H8F3NO
分子量:
191.15000
中文名称:
4-(三氟甲氧基)苯甲胺
英文名称:
4-(TRIFLUOROMETHOXY)BENZYLAMINE
中文别名:
4-(三氟甲氧基)苯甲胺;
4-(三氟甲氧基)苄胺
英文别名:
4-(TRIFLUOROMETHOXY)BENZYLAMINE;
[4-(trifluoromethoxy)phenyl]methanamine
精确分子量/精确质量:
191.05600
极性分子表面积/PSA:
35.25000
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:
MFCD00061237
EINECS:
300-040-1
PubChem:
24860885
BRN:
8200624
InChI:
InChI=1/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2/p+1

物化性质展开↓

外观与性状:
透明无色至淡黄色液体
密度:
1.252 g/mL at 25 °C(lit.)
沸点:
57-60 °C10 mm Hg(lit.)
闪点:
172 °F
折射率:
n20/D 1.452(lit.)
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:无色液体

2.      密度(g/mL,25):1.252

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(ºC10mmHg):57-60

7.      折射率(n20/D)1.452

8.      闪点(ºC):77

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:未确定

安全信息展开↓

包装等级:
III
风险类别:
8
海关代码:
2922199090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
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;

合成路线查看所有的合成路线

  • 659-28-9

    对三氟甲氧基苯甲醛

  • 93919-56-3

    4-(三氟甲氧基)苯甲胺

毒理性展开↓

生态数据:

对水稍微危害,避免未稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4-(Trifluoromethoxy)benzylamine 97+% (gc) Material Safety Data Sheet
Synonym: 4-(Aminomethyl)-alpha, alpha, alpha-trifluoromethoxybenzen
CAS: 93919-56-3
Section 1 - Chemical Product   MSDS Name:4-(Trifluoromethoxy)benzylamine 97+% (gc) Material Safety Data Sheet
Synonym:4-(Aminomethyl)-alpha, alpha, alpha-trifluoromethoxybenzen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
93919-56-3 4-(Trifluoromethoxy)benzylamine 97+ 300-040-1
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation.
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. Get medical aid.
Notes to Physician:

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. Will burn if involved in a fire. Combustible liquid.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage:
Keep away from sources of ignition. 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# 93919-56-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Liquid
Color: clear, colorless
Odor: Amine odor.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 57 - 60 deg C @ 10.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 77 deg C ( 170.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.2520g/cm3
Molecular Formula: C8H8F3NO
Molecular Weight: 191.15

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 93919-56-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Trifluoromethoxy)benzylamine - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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# 93919-56-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 93919-56-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 93919-56-3 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:2922199090

概述:
2922199090. 其他氨基醇及其醚,酯和它们的盐(但含一种以上含氧基的除外). 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:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary:
2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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):2

2.氢键供体数量:1

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积35.2

7.重原子数量:13

8.表面电荷:0

9.复杂度:152

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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