110847-02-4

• 常用中文名：(1R,3S)-2,2-二甲基-3-(2-氧丙基)-环丙烷乙腈
• 常用英文名：(1R,3S)-2,2-DIMETHYL-3-(2-OXOPROPYL)-CYCLOPROPANEACETONITRILE
• CAS号：110847-02-4
• 分子式：C₁₀H₁₅NO
• 分子量：165.23200
• 发布时间：2018-12-18 23:35:01
• 更新时间：2024-01-03 06:58:40

名称

• 中文名: (1R,3S)-2,2-二甲基-3-(2-氧丙基)-环丙烷乙腈
• 英文名: 2-[(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile
• 英文别名: MFCD00142691

物化性质

• 密度: 0.96
• 沸点: 132-133ºC(7mmHg)
• 分子式: C₁₀H₁₅NO
• 分子量: 165.23200
• 闪点: 116.9ºC
• 精确质量: 165.11500
• PSA: 40.86000
• LogP: 2.15138
• 蒸汽压: 0.00716mmHg at 25°C
• 折射率: 1.458-1.46
• 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：46.38

  2、 摩尔体积（m³/mol）：173.8

  3、 等张比容（90.2K）：424.5

  4、 表面张力（dyne/cm）：35.6

  5、 极化率（10^-24cm³）：18.38

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:3

  5.互变异构体数量:3

  6.拓扑分子极性表面积40.9

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:246

  10.同位素原子数量:0

  11.确定原子立构中心数量:2

  12.不确定原子立构中心数量:0

  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

• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：0.96

  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）：132-133 /7 mmHg

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.458-1.46

  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: (1R 3S)-2 2-Dimethyl-3-(2-oxopropyl)-cyclopropaneacetonitrile 99% Material Safety Data Sheet Synonym: None CAS: 110847-02-4 Section 1 - Chemical Product MSDS Name:(1R 3S)-2 2-Dimethyl-3-(2-oxopropyl)-cyclopropaneacetonitrile 99% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 110847-02-4 (1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)-c 99 unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful 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. May be harmful if absorbed through the skin. May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. No data found on whether or not this chemical would be likely to cause an allergic skin reaction. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration. Chronic: May be metabolized to cyanide which in turn acts by inhibiting cytochrome oxidase impairing cellular respiration. Chronic exposure to cyanide solutions may lead to the development of a "cyanide" rash, characterized by itching, and by macular, papular, and vesicular eruptions, and may be accompanied by secondary infections. 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. 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. 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: May be partially metabolized to cyanide in the body. Antidote: Always have a cyanide antidote kit on hand when working with cyanide compounds. Get medical advice to use. 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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. 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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. 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. Exposure Limits CAS# 110847-02-4: 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 minimize contact with skin. 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: orange Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 132-133 deg C @ 7 mm Hg Freezing/Melting Point: Not available. Autoignition Temperature: Not applicable. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: practically insoluble Specific Gravity/Density: .960 g/ml Molecular Formula: C10H15NO Molecular Weight: 165.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, cyanide fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 110847-02-4 unlisted. LD50/LC50: Not available. Carcinogenicity: (1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)-cyclopropaneacetonitrile - 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: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 110847-02-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 110847-02-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 110847-02-4 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): Xn: Harmful;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S24/25
• 海关编码: 2926909090

合成路线

131447-84-2 ~59% 110847-02-4

文献：Tkachev, A.V.; Rukavishnikov, A.V.; Chibirjaev, A.M.; Volodarsky, L.B. Synthetic Communications, 1990 , vol. 20, # 14 p. 2123 - 2132

72552-26-2 ~50% 110847-02-4

文献：Torii, Sigeru; Inokuchi, Tsutomu; Takagishi, Sadahito; Sato, Etsuji; Tsujiyama, Hiromi Chemistry Letters, 1987 , p. 1469 - 1472

上下游产品

上游产品  1
72552-26-2
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海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 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
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%