400-54-4

• 常用中文名：1,1,1-三氟-2,4-己二酮
• 常用英文名：1,1,1-trifluorohexane-2,4-dione
• CAS号：400-54-4
• 分子式：C₆H₇F₃O₂
• 分子量：168.11400
• 发布时间：2018-12-28 16:59:36
• 更新时间：2024-01-13 12:17:29
• 下载msds

名称

• 中文名: 2-羟基-2-甲基-1-[4-(叔丁基)苯基]-1-丙酮
• 英文名: 1,1,1-Trifluoro-2,4-hexanedione
• 中文别名: 1,1,1-三氟-2,4-己二酮
• 英文别名: 1,1,1-trifluorohexane-2,4-dione; EINECS 206-924-2; MFCD00051306

物化性质

• 密度: 1.216g/cm3
• 沸点: 144.1ºC at 760mmHg
• 分子式: C₆H₇F₃O₂
• 分子量: 168.11400
• 闪点: 39.4ºC
• 精确质量: 168.04000
• PSA: 34.14000
• LogP: 1.48700
• 蒸汽压: 0.0409mmHg at 25°C
• 折射率: 1.396
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离火源，易燃易爆区。

• 稳定性: 常温常压下稳定， 避免与不相容材料，火源接触。 与强氧化剂反应。
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.4

  2.氢键供体数量:0

  3.氢键受体数量:5

  4.可旋转化学键数量:3

  5.互变异构体数量:5

  6.拓扑分子极性表面积34.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:171

  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：黄色透明液体

  2. 密度（g/mL, 25 ℃ ）：1.078

  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）：125

  6. 沸点（ºC,11.2515mmHg）：未确定

  7. 折射率(n20/D)：1.3931-1.3951（lit.）

  8. 闪点（ºC）：28

  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（mmHg,25ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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: 1 1 1-Trifluoro-2 4-Hexanedione Material Safety Data Sheet Synonym: None CAS: 400-54-4 Section 1 - Chemical Product MSDS Name:1 1 1-Trifluoro-2 4-Hexanedione Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 400-54-4 2,4-Hexanedione, 1,1,1-Trifluoro- ca 100 206-924-2 Hazard Symbols: None Listed. Risk Phrases: 10 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Flammable.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. May cause chemical conjunctivitis and corneal damage. Skin: May cause irritation and dermatitis. May cause cyanosis of the extremities. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts may cause CNS depression. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. May cause burning sensation in the chest. 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: 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: 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 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. Vapors may form an explosive mixture with air. Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Extinguishing Media: For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water. 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. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors. Section 7 - HANDLING and STORAGE Handling: Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Storage: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area. 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# 400-54-4: 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 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: Liquid Color: colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 125 deg C Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 28 deg C ( 82.40 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C6H7F3O2 Molecular Weight: 168.12 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, ignition sources, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, fluoride fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 400-54-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,4-Hexanedione, 1,1,1-Trifluoro- - 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: FLAMMABLE LIQUID, N.O.S.* Hazard Class: 3 UN Number: 1993 Packing Group: III IMO Shipping Name: FLAMMABLE LIQUID, N.O.S. Hazard Class: 3.3 UN Number: 1993 Packing Group: III RID/ADR Shipping Name: FLAMMABLE LIQUID, N.O.S. Hazard Class: 3 UN Number: 1993 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: R 10 Flammable. Safety Phrases: S 9 Keep container in a well-ventilated place. S 16 Keep away from sources of ignition - No smoking. S 28A After contact with skin, wash immediately with plenty of water. S 33 Take precautionary measures against static discharges. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 400-54-4: No information available. Canada CAS# 400-54-4 is listed on Canada's NDSL List. CAS# 400-54-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 400-54-4 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对环境有危害，对水体有污染，禁止进入水体。

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): 10
• 安全声明 (欧洲): S16
• 海关编码: 2914700090

合成路线

383-63-1 78-93-3 ~% 400-54-4

文献：Ye, Wei-Ping; Mu, Hong-Liang; Shi, Xin-Cui; Cheng, Yan-Xiang; Li, Yue-Sheng Dalton Transactions, 2009 , # 43 p. 9452 - 9465

海关

海关编码	2914700090
中文概述	2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 丙酮报明包装
Summary	HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%