120686-18-2

• 常用中文名：(3S)-3-氨基-3-苯基丙酸叔丁酯
• 常用英文名：tert-Butyl-(3S)-3-amino-3-phenylpropanoate
• CAS号：120686-18-2
• 分子式：C₁₃H₁₉NO₂
• 分子量：221.29500
• 相关类别： 化学试剂 有机试剂 酯类 丁酯类化合物
• 发布时间：2018-12-30 13:45:55
• 更新时间：2024-01-09 10:37:36

名称

• 中文名: (3S)-3-氨基-3-苯基丙酸叔丁酯
• 英文名: tert-Butyl (3S)-3-amino-3-phenylpropanoate
• 中文别名: (S)-3-氨基-3-苯基丙酸叔丁酯
• 英文别名: TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE; (S)-tert-Butyl 3-amino-3-phenylpropanoate

物化性质

• 沸点: 318.7ºC at 760 mmHg
• 分子式: C₁₃H₁₉NO₂
• 分子量: 221.29500
• 闪点: 170.6ºC
• 精确质量: 221.14200
• PSA: 52.32000
• LogP: 3.11850
• 外观性状: 无色至淡棕色透明液体
• 蒸汽压: 0.000354mmHg at 25°C
• 折射率: 1.496-1.498
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、摩尔折射率：64.24

  2、摩尔体积（cm³/mol）：212.7

  3、等张比容（90.2K）：530.3

  4、表面张力（dyne/cm）：38.6

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：25.46

  7、单一同位素质量：221.141579 Da

  8、标称质量：221 Da

  9、平均质量：221.2955 Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.2

  2、 氢键供体数量：1

  3、 氢键受体数量：2

  4、 可旋转化学键数量：5

  5、 拓扑分子极性表面积（TPSA）：53.9

  6、 重原子数量：16

  7、 表面电荷：1

  8、 复杂度：227

  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

• 更多:

  1. 性状：浅棕色液体

  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）：无可用

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.496-1.498

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  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

MSDS

Name: tert-Butyl (3S)-3-amino-3-phenylpropanoate 97% Material Safety Data Sheet Synonym: None Known CAS: 120686-18-2 Section 1 - Chemical Product MSDS Name:tert-Butyl (3S)-3-amino-3-phenylpropanoate 97% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 120686-18-2 tert-Butyl (3S)-3-amino-3-phenylpropan 97% unlisted Hazard Symbols: C Risk Phrases: 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye burns. Skin: Causes skin burns. Ingestion: Causes gastrointestinal tract burns. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated. Chronic: Chronic exposure may cause effects similar to those of acute exposure. 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 immediately. Skin: In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse. Ingestion: If swallowed, do NOT induce vomiting. Get medical aid immediately. If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person. Inhalation: Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask. 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 foam, dry chemical, or carbon dioxide. 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. 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. Discard contaminated shoes. Use only with adequate ventilation. 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# 120686-18-2: 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: Clear liquid Color: colorless to light brown 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: C13H19NO2 Molecular Weight: 221.29 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong acids, strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, nitrogen oxides (NOx) and ammonia (NH3). Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 120686-18-2 unlisted. LD50/LC50: Not available. Carcinogenicity: tert-Butyl (3S)-3-amino-3-phenylpropanoate - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Ecotoxicity: Fish: Pseudomonas putida: Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S. Hazard Class: 8 UN Number: 2735 Packing Group: III IMO Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S. Hazard Class: 8 UN Number: 2735 Packing Group: III RID/ADR Shipping Name: AMINES, LIQUID, CORROSIVE, N.O.S. Hazard Class: 8 UN Number: 2735 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 34 Causes burns. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. 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# 120686-18-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 120686-18-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 120686-18-2 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): C: Corrosive;
• 风险声明 (欧洲): R34
• 安全声明 (欧洲): 26-36/37/39-45
• 危险品运输编码: UN2735

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