Boc-L-2-氟苯丙氨酸

Boc-L-2-氟苯丙氨酸 基本信息
CAS号 114873-00-6 分子式 C14H18FNO4
分子量 283.29500 精确质量 　283.12200
PSA 　75.63000 LogP 　2.73700
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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：
114873-00-6
3D弹球模型：
立即前往扯扯看
分子式：
C14H18FNO4
分子量：
283.29500
中文名称：
Boc-L-2-氟苯丙氨酸
英文名称：
BOC-L-2-Fluorophe
中文别名：
Boc-L-2-氟苯丙氨酸;
N-叔丁氧羰基-L-2-氟苯丙氨酸;
BOC-L-2-氟苯丙氨酸
英文别名：
BOC-L-2-Fluorophe;
BOC-L-PHE(2-F)-OH;
Boc-2-(L)-fluorophenylalanine;
RARECHEM BK PT 0020;
BOC-PHE(2-F)-OH;
Boc-L-2-Fluoro-phe-OH;
BOC-2-FLUORO-L-PHE;
(S)-2-((tert-Butoxycarbonyl)amino)-3-(2-fluorophenyl)propanoic acid;
BOC-2-FLUORO-L-PHENYLALANINE;
BOC-PHE(O-F)-OH;
Boc-Phe(2-F)-OH;
BOC-L-2-FLUOROPHENYLALANINE;
BOC-O-FLUORO-PHE-OH
精确分子量/精确质量：
283.12200
极性分子表面积/PSA：
75.63000
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：
MFCD00672520
EINECS：
220-105-7
PubChem：
24849011
BRN：
5347990
InChI：
InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

物化性质展开↓

外观与性状：
白色至淡黄色晶体粉末
密度：
1.293g/cm3
熔点：
92-96 °C
沸点：
308.1ºC at 760mmHg
闪点：
140.1ºC
折射率：
1.517
蒸汽压：
4.61E-08mmHg at 25°C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：无可用

2.       密度（g/mL,25/4℃）：无可用

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：92-96

5.       沸点（ºC,常压）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：无可用

9.       比旋光度（º）：10(c=1,EtOAc)

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

海关代码：
2924299090
WGK_Germany：
3
德国有关水污染物质的分类清单
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 58632-95-4

    2-(叔丁氧羰基氧亚氨基)-2-苯乙腈

  • +

  • 19883-78-4

    L-2-氟苯丙氨酸

  • →

    ~93%

  • 114873-00-6

    Boc-L-2-氟苯丙氨酸

  • 24424-99-5

    二碳酸二叔丁酯

  • +

  • 19883-78-4

    L-2-氟苯丙氨酸

  • →

    ~85%

  • 114873-00-6

    Boc-L-2-氟苯丙氨酸

毒理性展开↓

生态数据：

 

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: (S)-N-BOC-2-Fluorophenylalanine, 95%, (98% E.E.) Material Safety Data Sheet
Synonym: N-tert-Butoxycarbonyl-2-Fluorophenyl-L-Alanine.
CAS: 114873-00-6
Section 1 - Chemical Product MSDS Name: (S)-N-BOC-2-Fluorophenylalanine, 95%, (98% E.E.) Material Safety Data Sheet
Synonym: N-tert-Butoxycarbonyl-2-Fluorophenyl-L-Alanine.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
114873-00-6 (S)-N-BOC-2-Fluorophenylalanine 95% unlisted
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.
Ingestion:
May cause irritation of the digestive tract. 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.
Chronic:
No information found.
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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. 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:
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. 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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 114873-00-6: 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: Solid
Color: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 92-96 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: C14H18FNO4
Molecular Weight: 283.3
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing 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# 114873-00-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(S)-N-BOC-2-Fluorophenylalanine - 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# 114873-00-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 114873-00-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 114873-00-6 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 1/16/2002 Revision #2 Date: 10/05/2004 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：2924299090

概述：
2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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, 包装
摘要/Summary：
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; 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↓

分子结构数据

1、   摩尔折射率：70.45

2、   摩尔体积（m3/mol）：232.8

3、   等张比容（90.2K）：596.6

4、   表面张力（dyne/cm）：43.1

5、   极化率（10-24cm3）：27.92

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.3

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：5

5、   拓扑分子极性表面积（TPSA）：78.5

6、   重原子数量：20

7、   表面电荷：-1

8、   复杂度：348

9、   同位素原子数量：0

10、   确定原子立构中心数量：1

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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  • 58632-95-4

    2-(叔丁氧羰基氧亚氨基)-2-苯乙腈

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