94340-00-8

• 常用中文名：(2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷
• 常用英文名：(2S,4R)-BOC-4-PHENOXY-PYRROLIDINE-2-CARBOXYLICACID
• CAS号：94340-00-8
• 分子式：C₁₁H₁₃BrO₂
• 分子量：257.12400
• 发布时间：2018-12-21 09:34:48
• 更新时间：2024-01-12 09:27:47

名称

• 中文名: (2S,4S)-(+)-4-溴甲基-2-苯基-1,3-二烷
• 英文名: (2S,4S)-4-(Bromomethyl)-2-phenyl-1,3-dioxane
• 中文别名: (2S,4S)-(+)-4-溴-2-苯基-1,3-二氧六环
• 英文别名: MFCD04039765

物化性质

• 分子式: C₁₁H₁₃BrO₂
• 分子量: 257.12400
• 精确质量: 256.01000
• PSA: 18.46000
• LogP: 2.88560
• 折射率: 1.553-1.555
• 储存条件:

  密闭于0-6 ºC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：58.52

  2、 摩尔体积（m³/mol）：186.9

  3、 等张比容（90.2K）：479.2

  4、 表面张力（dyne/cm）：43.1

  5、 极化率（10 ^-24cm ³）：23.20

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：-3.8

  2、 氢键供体数量：5

  3、 氢键受体数量：7

  4、 可旋转化学键数量：8

  5、 拓扑分子极性表面积（TPSA）：150

  6、 重原子数量：22

  7、 表面电荷：0

  8、 复杂度：406

  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：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）：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：1.553-1.555

  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: (2S 4S)-(+)-4-Bromomethyl-2-phenyl-1 3-dio xane 95% Material Safety Data Sheet Synonym: CAS: 94340-00-8 Section 1 - Chemical Product MSDS Name:(2S 4S)-(+)-4-Bromomethyl-2-phenyl-1 3-dio xane 95% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 94340-00-8 (2S,4S)-(+)-4-Bromomethyl-2-phenyl-1,3 95% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Ingestion: Get medical aid. 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: 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. 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# 94340-00-8: Personal Protective Equipment Eyes: Not available. 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: Viscous liquid Color: colorless 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: C11H13BrO2 Molecular Weight: 257.13 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, light. Incompatibilities with Other Materials: Acids. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen bromide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 94340-00-8 unlisted. LD50/LC50: Not available. Carcinogenicity: (2S,4S)-(+)-4-Bromomethyl-2-phenyl-1,3-dio xane - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37 Wear suitable protective clothing and gloves. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 94340-00-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 94340-00-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 94340-00-8 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): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37
• 海关编码: 2934999090

合成路线

79413-94-8 ~98% 94340-00-8

文献：Mori, Kenji; Watanabe, Hidenori; Yanagi, Kazunori; Minobe, Masao Tetrahedron, 1985 , vol. 41, # 18 p. 3663 - 3672

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海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 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:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%