21084-22-0

• 常用中文名：[3-(三氟甲基)苯基] [4-(三氟甲基)苯基]甲酮
• 常用英文名：3,4'-di(trifluoromethyl)benzophenone
• CAS号：21084-22-0
• 分子式：C₁₅H₈F₆O
• 分子量：318.214
• 发布时间：2018-03-16 08:00:00
• 更新时间：2024-01-21 10:37:42

名称

• 中文名: 3,4-双(三氟甲基)二苯甲酮
• 英文名: 3,4'-Bis(trifluoromethyl)benzophenone
• 中文别名: 3,4'-双(三氟甲基)苯甲酮
• 英文别名: [3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone; Methanone, [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]-; 3,4′-Bis(trifluoromethyl)benzophenone; 3,4'-di(trifluoromethyl)benzophenone; MFCD00013561; [3-(Trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 326.4±42.0 °C at 760 mmHg
• 熔点: 95-97 °C(lit.)
• 分子式: C₁₅H₈F₆O
• 分子量: 318.214
• 闪点: 125.1±22.1 °C
• 精确质量: 318.047943
• PSA: 17.07000
• LogP: 5.20
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.475
• 储存条件:

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免接触强氧化剂

• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：66.00

  2、 摩尔体积(m³/mol)：234.5

  3、 等张比容(90.2K)：541.3

  4、 表面张力(dyne/cm)：28.3

  5、 极化率(10-24cm³)：26.16

• 计算化学:

  1.疏水参数计算参考值（XlogP）:5

  2.氢键供体数量:0

  3.氢键受体数量:7

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积17.1

  7.重原子数量:22

  8.表面电荷:0

  9.复杂度:392

  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：未确定

  2.密度（g/mL,25/4℃）：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,5.2kPa）：未确定

  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,25ºC）：未确定

  12.饱和蒸气压（kPa,60ºC）：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: 3 4 -Bis(Trifluoromethyl)benzophenone 98% Material Safety Data Sheet Synonym: CAS: 21084-22-0 Section 1 - Chemical Product MSDS Name:3 4 -Bis(Trifluoromethyl)benzophenone 98% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 21084-22-0 3,4'-Bis(Trifluoromethyl)benzophenone 98% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: No information regarding eye irritation and other potential effects was found. Skin: No information regarding skin irritation and other potential effects was found. Ingestion: The toxicological properties of this substance have not been fully investigated. Exposure to fluoride compounds can result in systemic toxic effects on the heart, liver, and kidneys. It may also deplete calcium levels in the body leading to hypocalcemia and death. Inhalation: The toxicological properties of this substance have not been fully investigated. Chronic: Chronic inhalation and ingestion may cause chronic fluoride poisoning (fluorosis) characterized by weight loss, weakness, anemia, brittle bones, and stiff joints. Chronic exposure to fluoride compounds may cause systemic toxicity. 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 immediately. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately. 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 agent most appropriate to extinguish fire. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 21084-22-0: 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: 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: Powder Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 95 - 97 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: (CF3C6H4)2CO Molecular Weight: 318.22 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide, hydrogen fluoride gas. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 21084-22-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 3,4'-Bis(Trifluoromethyl)benzophenone - 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 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 21084-22-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 21084-22-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 21084-22-0 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): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• WGK德国: 3
• 海关编码: 2914700090

合成路线

402-43-7 454-89-7 ~% 21084-22-0

文献：Journal of Medicinal Chemistry, , vol. 12, # 1 p. 21 - 25

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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%