5841-70-3

• 常用中文名：2-甲酸基-2-苯基乙腈
• 常用英文名：2-CYANO-2-PHENYLVINYLALCOHOL
• CAS号：5841-70-3
• 分子式：C₉H₇NO
• 分子量：145.15800
• 发布时间：2018-03-07 08:00:00
• 更新时间：2024-01-02 10:20:19

名称

• 中文名: 2-甲酸基-2-苯基乙腈
• 英文名: 2-cyano-2-phenylvinylalcohol
• 中文别名: 3-氧代-2-苯基丙腈
• 英文别名: 2-CYANO-2-PHENYLACETALDEHYDE; 3-Oxo-2-phenylpropionitrile; 3-HYDROXY-2-PHENYLACRYLONITRILE; formylphenylacetonitrile; 2-formyl-2-phenylacetonitrile

物化性质

• 密度: 1.114g/cm3
• 沸点: 242.7ºC at 760mmHg
• 熔点: 157-160ºC
• 分子式: C₉H₇NO
• 分子量: 145.15800
• 闪点: 100.6ºC
• 精确质量: 145.05300
• PSA: 40.86000
• LogP: 1.49268
• 折射率: 1.535
• 储存条件: -20°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.3

  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:2

  5.互变异构体数量:2

  6.拓扑分子极性表面积:40.9

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:173

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  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

MSDS

Name: 3-Hydroxy-2-phenylacrylonitrile 95+% Material Safety Data Sheet Synonym: 2-Cyano-2-phenylacetaldehyde3-Oxo-2-phenylpropanenitril CAS: 5841-70-3 Section 1 - Chemical Product MSDS Name:3-Hydroxy-2-phenylacrylonitrile 95+% Material Safety Data Sheet Synonym:2-Cyano-2-phenylacetaldehyde3-Oxo-2-phenylpropanenitril Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 5841-70-3 3-Hydroxy-2-phenylacrylonitrile 95+% unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. Causes respiratory tract irritation. 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: Vacuum or sweep up material and place into a suitable disposal 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# 5841-70-3: 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: Solid Color: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 157 - 160 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: C9H7NO Molecular Weight: 145.16 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Reducing agents, oxidizing agents, bases, acids, amines. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5841-70-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Hydroxy-2-phenylacrylonitrile - 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 Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.* Hazard Class: 6.1 UN Number: 3276 Packing Group: III IMO Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing Group: III RID/ADR Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing group: III 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. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 5841-70-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 5841-70-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5841-70-3 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): T+
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26
• 危险品运输编码: UN 3439

合成路线

140-29-4 109-94-4 ~83% 5841-70-3

文献：Stoutamire, Donald Wesley Patent: US2008/153905 A1, 2008 ; Location in patent: Page/Page column 7 ;

57488-21-8 ~80% 5841-70-3

文献：Ueno, Satoshi; Maeda, Ryohei; Yasuoka, Shohei; Kuwano, Ryoichi Chemistry Letters, 2013 , vol. 42, # 1 p. 40 - 42

1823-91-2 ~% 5841-70-3

文献：Chemistry Letters, , vol. 42, # 1 p. 40 - 42

140-29-4 68-12-2 ~% 5841-70-3

文献：Journal of Organic Chemistry, , vol. 26, p. 644 - 651

60-29-7 26388-11-4 109-94-4 ~% 5841-70-3

文献：Chemische Berichte, , vol. 46, p. 2931 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 151, p. 235 Bulletin de la Societe Chimique de France, , vol. <4> 7, p. 847,850 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 151, p. 1358 Bulletin de la Societe Chimique de France, , vol. <4> 9, p. 651

7647-01-0 22156-60-1 ~% 5841-70-3

文献：Journal fuer Praktische Chemie (Leipzig), , vol. <2> 55, p. 323

73591-12-5 ~% 5841-70-3 65-85-0

文献：Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 151, p. 235 Bulletin de la Societe Chimique de France, , vol. <4> 7, p. 847,850

60-29-7 140-29-4 109-94-4 ~% 5841-70-3

文献：Justus Liebigs Annalen der Chemie, , vol. 291, p. 202

60-29-7 141-52-6 140-29-4 109-94-4 ~% 详细

文献：Journal fuer Praktische Chemie (Leipzig), , vol. <2> 55, p. 323

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