40571-86-6

• 常用中文名：反式-2-(苄氨基)环己醇
• 常用英文名：trans-2-Benzylamino-cyclohexanol
• CAS号：40571-86-6
• 分子式：C₁₃H₁₉NO
• 分子量：205.296
• 发布时间：2018-03-02 08:00:00
• 更新时间：2024-01-06 12:00:22

名称

• 中文名: 反式-2-苄氨基环己醇
• 英文名: (1R,2R)-2-(Benzylamino)cyclohexanol
• 中文别名: 反-2-苄氨基环己醇
• 英文别名: trans-2-Benzylamino-cyclohexanol; trans-2-Benzylamino-1-cyclohexanol; (1R,2R)-2-(benzylamino)cyclohexanol; Cyclohexanol, 2-[(phenylmethyl)amino]-, (1R,2R)-; trans-2-(Benzylamino)cyclohexanol; MFCD00145421

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 339.2±35.0 °C at 760 mmHg
• 熔点: 69-72ºC
• 分子式: C₁₃H₁₉NO
• 分子量: 205.296
• 闪点: 118.8±16.6 °C
• 精确质量: 205.146667
• PSA: 32.26000
• LogP: 2.06
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.559
• 储存条件: 室温，干燥
• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.9

  2、 氢键供体数量：2

  3、 氢键受体数量：1

  4、 可旋转化学键数量：3

  5、 拓扑分子极性表面积（TPSA）：36.8

  6、 重原子数量：15

  7、 表面电荷：1

  8、 复杂度：177

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：2

  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：粉末

  2. 密度（g/mL,20ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）： 未确定

  4. 熔点（ºC）：69-72

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MSDS

Name: trans-2-Benzylamino-1-cyclohexanol 99+% Material Safety Data Sheet Synonym: None CAS: 40571-86-6 Section 1 - Chemical Product MSDS Name:trans-2-Benzylamino-1-cyclohexanol 99+% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 40571-86-6 trans-2-Benzylamino-1-cyclohexanol, 99 99+% 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: Ingestion of large amounts may cause gastrointestinal irritation. 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: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. 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 if cough or other symptoms appear. 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. 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. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid contact with skin and eyes. 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: Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels. Exposure Limits CAS# 40571-86-6: 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: very slightly yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 72 - 75 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: C13H19NO Molecular Weight: 205.30 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 40571-86-6 unlisted. LD50/LC50: Not available. Carcinogenicity: trans-2-Benzylamino-1-cyclohexanol, 99+% - 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# 40571-86-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 40571-86-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 40571-86-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 安全声明 (欧洲): S24/25

合成路线

286-20-4 100-46-9 ~99% 40571-86-6

文献：Ollevier, Thierry; Nadeau, Etienne Tetrahedron Letters, 2008 , vol. 49, # 9 p. 1546 - 1550

286-20-4 125582-79-8 ~88% 40571-86-6

文献：Yamada, Jun-ichi; Yumoto, Masatoshi; Yamamoto, Yoshinori Tetrahedron Letters, 1989 , vol. 30, # 32 p. 4255 - 4258

6628-80-4 100-46-9 ~% 40571-86-6

文献：Kovar; Blaha Collection of Czechoslovak Chemical Communications, 1959 , vol. 24, p. 797,801

100-52-7 5456-63-3 ~% 40571-86-6

文献：Van Delft, Floris L.; Timmers, Cornelis M.; Van Der Marel, Gijs A.; Van Boom, Jacques H. Synthesis, 1997 , # 4 p. 450 - 454