77-04-3

• 常用中文名：双乙酮
• 常用英文名：2,4(1H,3H)-Pyridinedione,3,3-diethyl-
• CAS号：77-04-3
• 分子式：C₉H₁₃NO₂
• 分子量：167.20500
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 氟吡啶
• 发布时间：2018-05-24 08:00:00
• 更新时间：2024-01-08 17:51:53

名称

• 中文名: 双乙酮
• 英文名: 3,3-diethyl-1H-pyridine-2,4-dione
• 中文别名: 吡乙二酮
• 英文别名: Pyrithyldion; Presidon; Pyridion; Persedon; EINECS 201-000-5; Didropyridine; 3,3-Diaethyl-1H-pyridin-2,4-dion; Persidon; 3,3-Diethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyridin; Dihydroprylone; Benedorm; Prezidon; pyrithyldione; Didropyridin

物化性质

• 密度: 1.029g/cm3
• 沸点: 187-189ºC (14 mmHg)
• 分子式: C₉H₁₃NO₂
• 分子量: 167.20500
• 闪点: 147.8ºC
• 精确质量: 167.09500
• PSA: 46.17000
• LogP: 1.33420
• 折射率: 1.464
• 分子结构:

  1、摩尔折射率：44.83

  2、摩尔体积（cm³/mol）：162.3

  3、等张比容（90.2K）：383.3

  4、表面张力（dyne/cm）：31

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：17.77

  7、单一同位素质量：167.094629Da

  8、标称质量：167Da

  9、平均质量：167.205Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1

  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：2

  5、 互变异构体数量：4

  6、 拓扑分子极性表面积（TPSA）：46.2

  7、 重原子数量：12

  8、 表面电荷：0

  9、 复杂度：239

  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：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：白色晶体

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,14mmHg）：187-189

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,20ºC）：未确定

  12. 饱和蒸气压（kPa,20ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

Name: Pyrithyldione 98% Material Safety Data Sheet Synonym: Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion CAS: 77-04-3 Section 1 - Chemical Product MSDS Name:Pyrithyldione 98% Material Safety Data Sheet Synonym:Didropyridine; 3,3-Diethyl-2,4-pyridinedione; 3,3-Diethyl-2,4-(1H,3H)-pyridinedione; Dihydroprylone; Pyridione; Pyrithyldion Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 77-04-3 Pyrithyldione 98 201-000-5 Hazard Symbols: XN Risk Phrases: 20/21 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation and in contact with skin.Harmful. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. The toxicological properties of this material have not been fully investigated. Ingestion: The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed. May cause central nervous system depression. Inhalation: The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes. 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 immediately. Skin: Get medical aid. Flush skin with plenty of soap and water. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid immediately. 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 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: 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: Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. 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. Avoid ingestion and inhalation. Storage: Keep containers tightly closed. Store in a cool, dry 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# 77-04-3: 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: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: none reported pH: Acidic in aq soln. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 187.0 - 189.0 deg C @ 14.00mm Freezing/Melting Point: 81-86 deg C, 92-93 deg C, Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Moderately Soluble. Specific Gravity/Density: Not available. Molecular Formula: C9H13NO2 Molecular Weight: 167.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77-04-3: UT2810530 LD50/LC50: CAS# 77-04-3: Oral, rat: LD50 = 780 mg/kg. Carcinogenicity: Pyrithyldione - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: III IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: III RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 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 Harmful by inhalation and in contact with skin. Safety Phrases: S 23 Do not inhale gas/fumes/vapour/spray. WGK (Water Danger/Protection) CAS# 77-04-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77-04-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77-04-3 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

毒理学数据: 1、 急性毒性：大鼠经口LD50：780mg/kg；大鼠经皮下LD50：660mg/kg；小鼠经皮下LD50：980mg/kg； CHEMICAL IDENTIFICATION RTECS NUMBER : UT2810530 CHEMICAL NAME : 2,4(1H,3H)-Pyridinedione, 3,3-diethyl- CAS REGISTRY NUMBER : 77-04-3 BEILSTEIN REFERENCE NO. : 0131564 LAST UPDATED : 199612 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C9-H13-N-O2 MOLECULAR WEIGHT : 167.23 WISWESSER LINE NOTATION : T6MV DV CHJ C2 C2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 780 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : APPBDI Acta Physiologica et Pharmacologica Bulgarica. (Izdatelstvo na Bulgarskata Akademiya na Naukite, ul. Akad. G. Bonchev, 1113 Sofia, Bulgaria) V.1- 1974- Volume(issue)/page/year: 10(3),29,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 660 mg/kg TOXIC EFFECTS : Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay) REFERENCE : DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 980 mg/kg TOXIC EFFECTS : Behavioral - anticonvulsant Behavioral - sleep Behavioral - changes in motor activity (specific assay) REFERENCE : DBANAD Doklady Bolgarskoi Akademii Nauk. (Hemus, Blvd. Russki 6, Sofia, Bulgaria) V.1- 1948- Volume(issue)/page/year: 34,135,1981

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R20/21
• 安全声明 (欧洲): S23

合成路线

74367-91-2 ~% 77-04-3

文献：Hoffmann-La Roche Patent: US2090068 , 1936 ; Full Text Show Details Tsukita Yakugaku Zasshi, 1949 , vol. 69, p. 194 Chem.Abstr., 1950 , p. 1507 Show Details Hoffmann-La Roche Patent: DE634284 , 1935 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 23, p. 459

1619-57-4 ~% 77-04-3

文献：Tsukita Yakugaku Zasshi, 1949 , vol. 69, p. 194 Chem.Abstr., 1950 , p. 1507

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