五氟苄基正辛酸酯

五氟苄基正辛酸酯 基本信息
CAS号 21635-03-0 分子式 C15H17F5O2
分子量 324.28600 精确质量  324.11500
PSA  26.30000 LogP  4.78580

基本信息 展开↓

CAS号:
21635-03-0
3D弹球模型:
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分子式:
C15H17F5O2
分子量:
324.28600
中文名称:
五氟苄基正辛酸酯
英文名称:
Pentafluorobenzyl n-octanoate
中文别名:
五氟苄基正辛酸酯;
2,3,4,5,6-五氟辛酸苄酯
英文别名:
Pentafluorobenzyl n-octanoate;
PENTAFLUOROBENZYL N-OCTANOATE
精确分子量/精确质量:
324.11500
极性分子表面积/PSA:
26.30000
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: HGHDCSVNNUJOIL-UHFFFAOYSA-N

物化性质展开↓

密度:
0.862 g/mL at 25 °C(lit.)
沸点:
155-156 °C(lit.)
闪点:
110 °F
折射率:
n20/D 1.401(lit.)
蒸汽压:
0.000898mmHg at 25°C
其它信息:

1、 疏水参数计算参考值(XlogP:

2、 氢键供体数量:

3、 氢键受体数量:

4、 可旋转化学键数量:

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:

7、 重原子数量:

8、 表面电荷:0

9、 复杂度:

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

安全信息展开↓

海关代码:
2915900090
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

  • 124-07-2

    正辛酸

  • +

  • 440-60-8

    五氟苯甲醇

  • 21635-03-0

    五氟苄基正辛酸酯

MSDS 展开↓

Name: 2 3 4 5 6-Pentafluorobenzyl octanoate 97% Material Safety Data Sheet
Synonym:
CAS: 21635-03-0
Section 1 - Chemical Product   MSDS Name:2 3 4 5 6-Pentafluorobenzyl octanoate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
21635-03-0 2,3,4,5,6-Pentafluorobenzyl octanoate 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:
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.
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# 21635-03-0: 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: Liquid
Color: colorless - slight pink
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: C15H17F5O2
Molecular Weight: 324

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, strong oxidizing agents, amines, acids, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 21635-03-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,4,5,6-Pentafluorobenzyl octanoate - 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# 21635-03-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21635-03-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21635-03-0 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:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

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:69.97

2、   摩尔体积(m3/mol)262.3

3、   等张比容(90.2K)622.7

4、   表面张力(dyne/cm)31.7

5、   极化率(10-24cm3)27.74

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    正辛酸

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