Alpha-氟苯基乙酸

Alpha-氟苯基乙酸 基本信息
CAS号 1578-63-8 分子式 C8H7FO2
分子量 154.13800 精确质量 　154.04300
PSA 　37.30000 LogP 　1.78180
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1578-63-8
3D弹球模型：
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分子式：
C8H7FO2
分子量：
154.13800
中文名称：
Alpha-氟苯基乙酸
英文名称：
2-Fluoro-2-phenylacetic acid
中文别名：
Alpha-氟苯基乙酸;
A-氟苯基乙酸;
a-氟苯基乙酸;
ALPHA-氟苯乙酸;
Α-氟苯基乙酸
英文别名：
2-Fluoro-2-phenylacetic acid;
alpha-Fluorophenylacetic acid;
2-fluoro-2-phenylacetic acid
精确分子量/精确质量：
154.04300
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。
贝尔斯坦号/MDL：
MFCD00004221
EINECS：
216-420-4
BRN：
2087378
InChI：
InChI=1/C8H7FO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m1/s1

物化性质展开↓

密度：
1.252g/cm3
熔点：
82-85 °C
沸点：
261.7ºC at 760mmHg
闪点：
112.1ºC
蒸汽压：
0.00577mmHg at 25°C
存储条件/存储方法：

 0-6°C密封储存

稳定性相关：

常温常压下稳定，避免强氧化剂接触

其它信息：

1.       性状：白色或奶油色晶状粉末。

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）：82-85

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：微溶于水。

安全信息展开↓

包装等级：
II
风险类别：
6.1
海关代码：
2916399090
危险类别码：
R23/24/25
安全说明：
S45-S38-S36/37/39-S28A
安全标志：
S28:接触皮肤之后，立即使用大量皂液洗涤。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
T: Toxic;Xi: Irritant;

合成路线查看所有的合成路线

  • 2802-98-4

    diethyl 2-fluoro-2-phenylpropanedioate

  • →

    ~83%

  • 1578-63-8

    Alpha-氟苯基乙酸

  • 31491-21-1

    β,β-双(三甲基甲硅烷氧基)苯乙烯

  • →

    ~82%

  • 1578-63-8

    Alpha-氟苯基乙酸

  • 2835-06-5

    DL-α-氨基苯乙酸

  • →

    ~53%

  • 1578-63-8

    Alpha-氟苯基乙酸

毒理性展开↓

毒理学数据：

对眼睛、皮肤、粘膜有刺激作用。

生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: alpha-Fluorophenylacetic Acid 90% Material Safety Data Sheet
Synonym: None Known
CAS: 1578-63-8
Section 1 - Chemical Product   MSDS Name:alpha-Fluorophenylacetic Acid 90% Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1578-63-8 alpha-Fluorophenylacetic Acid 90% 216-420-4
Hazard Symbols: T
Risk Phrases: 23/24/25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Toxic in contact with skin.
Ingestion:
May cause irritation of the digestive tract. Poison by ingestion.
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Toxic if inhaled.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
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. 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. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale.
Use only in a chemical fume hood. Discard contaminated shoes.
Storage:
Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.)
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. Use only under a chemical fume hood.
Exposure Limits CAS# 1578-63-8: 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: light yellow to yellow-beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82 - 85 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: C8H7FO2
Molecular Weight: 154.0462
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1578-63-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
alpha-Fluorophenylacetic 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 1578-63-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1578-63-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1578-63-8 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：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：37.53

2、   摩尔体积（m3/mol）：123.0

3、   等张比容（90.2K）：313.8

4、   表面张力（dyne/cm）：42.2

5、   介电常数（F/m）：无可用

6、   极化率（10-24cm3）：14.87

计算化学数据

1.疏水参数计算参考值（XlogP）:1.9

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:2

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:11

8.表面电荷:0

9.复杂度:141

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:1

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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