4-(4-氟苯基)丁酸

4-(4-氟苯基)丁酸 基本信息
CAS号 589-06-0 分子式 C10H11FO2
分子量 182.19200 精确质量  182.07400
PSA  37.30000 LogP  2.23300

基本信息 展开↓

CAS号:
589-06-0
3D弹球模型:
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分子式:
C10H11FO2
分子量:
182.19200
中文名称:
4-(4-氟苯基)丁酸
英文名称:
4-(4-Fluorophenyl)butanoic acid
中文别名:
4-(4-氟苯基)丁酸;
4-(4-氟-苯基)-丁酸;
当归提取液
英文别名:
4-(4-Fluorophenyl)butanoic acid;
4-(4-fluorophenyl)butanoic acid
精确分子量/精确质量:
182.07400
极性分子表面积/PSA:
37.30000
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。
EINECS:
209-631-8
InChI:
The Key: XVQYBBYOYJXQBF-UHFFFAOYSA-N

物化性质展开↓

密度:
1.182g/cm3
熔点:
45 °C
沸点:
296.5ºC at 760mmHg
闪点:
133.1ºC
其它信息:

一、物性数据

1.         熔点(℃):45

安全信息展开↓

海关代码:
2916399090
安全说明:
S24/25
危险标志:
C;Xi

合成路线查看所有的合成路线

  • 366-77-8

    3-(4-氟苯甲酰基)丙酸

  • ~97%

  • 589-06-0

    4-(4-氟苯基)丁酸

  • 1117-71-1

    4-溴巴豆酸甲酯

  • +

  • 17151-47-2

    4-氟三丁基甲锡烷基苯

  • 589-06-0

    4-(4-氟苯基)丁酸

  • 582-83-2

    4-氟苯丁酮

  • 589-06-0

    4-(4-氟苯基)丁酸

MSDS 展开↓

Name: 4-(4-Fluorophenyl)butyric acid Material Safety Data Sheet
Synonym: None Known.
CAS: 589-06-0
Section 1 - Chemical Product MSDS Name: 4-(4-Fluorophenyl)butyric acid Material Safety Data Sheet
Synonym: None Known.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
589-06-0 4-(4-Fluorophenyl)butyric acid ca. 100 209-631-8
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. 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. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.
SECTION 4 - FIRST AID MEASURES
Eyes:
In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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# 589-06-0: 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: Crystalline powder
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 38 - 40 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: insoluble
Specific Gravity/Density:
Molecular Formula: C10H11FO2
Molecular Weight: 210.18
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 589-06-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(4-Fluorophenyl)butyric acid - 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: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 589-06-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 589-06-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 589-06-0 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 4/03/2003 Revision #1 Date: 7/25/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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:46.62

2、  摩尔体积(cm3/mol)154.0

3、  等张比容(90.2K):392.3

4、  表面张力(dyne/cm):42.0

5、  极化率(10-24cm3):18.48

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积37.3

7.重原子数量:13

8.表面电荷:0

9.复杂度:162

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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