113798-74-6

• 常用中文名：2,3,6-三氟苯酚
• 常用英文名：2,3,6-trifluorophenol
• CAS号：113798-74-6
• 分子式：C₆H₃F₃O
• 分子量：148.08300
• 相关类别： 有机原料 有机氟化合物 氟苯酚系列
• 发布时间：2018-04-02 08:00:00
• 更新时间：2024-01-02 16:16:06
• 下载msds

名称

• 中文名: 2,3,6-三氟苯酚
• 英文名: 2,3,6-trifluorophenol
• 英文别名: 2,3,6-Trifluorophenol; 2,3,4-TRI-O-BENZYL-Β-D-GLUCOPYRANOSIDURONIC ACID BENZYL ESTER,TRICHLOROACETIMIDATE; Phenol,2,3,6-trifluoro-(9CI); 2,3,6-trifluoro-phenol; MFCD00061214

物化性质

• 密度: 1.473g/cm3
• 沸点: 137ºC at 760mmHg
• 熔点: 33-37 °C(lit.)
• 分子式: C₆H₃F₃O
• 分子量: 148.08300
• 闪点: 147 °F
• 精确质量: 148.01400
• PSA: 20.23000
• LogP: 1.80950
• 蒸汽压: 5.81mmHg at 25°C
• 折射率: 1.471
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离氧化剂。

• 稳定性:

  常温常压下稳定，避免与强氧化剂接触。

• 分子结构:

  1、摩尔折射率：28.11

  2、摩尔体积（cm³/mol）：100.4

  3、等张比容（90.2K）：243.6

  4、表面张力（dyne/cm）：34.5

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：11.14

  7、单一同位素质量：148.013599 Da

  8、标称质量：148 Da

  9、平均质量：148.0826 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:0

  5.互变异构体数量:3

  6.拓扑分子极性表面积20.2

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:120

  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：白色类似酚气味的晶体

  2. 密度（g/mL,25℃）：1.456

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：33-37

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，10mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：64

  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,20ºC）：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: 2 3 6-Trifluorophenol 98% Material Safety Data Sheet Synonym: None CAS: 113798-74-6 Section 1 - Chemical Product MSDS Name:2 3 6-Trifluorophenol 98% Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 113798-74-6 2,3,6-Trifluorophenol 98% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. May cause allergic respiratory reaction. May cause nausea, dizziness, and headache. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. 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: Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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: Treat symptomatically and supportively. 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 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: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated 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# 113798-74-6: 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: Solid Color: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 33 - 37 deg C Autoignition Temperature: Not available. Flash Point: 63 deg C ( 145.40 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C6H3F3O Molecular Weight: 148.09 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 113798-74-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,3,6-Trifluorophenol - 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# 113798-74-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 113798-74-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 113798-74-6 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: 对水稍微危害，避免未稀释或大量的产品接触地下水、水道或污水系统。 若无政府许可，勿将材料排入周围环境。

安全

• 符号: GHS02, GHS07
• 信号词: Danger
• 危害声明: H228-H302-H312-H315-H319-H332-H335
• 警示性声明: P210-P261-P280-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn,Xi:Irritant;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26-S36/37/39
• 危险品运输编码: UN 1325 4.1/PG 2
• WGK德国: 3
• 包装等级: III
• 危险类别: 4.1
• 海关编码: 2908199090

合成路线

156839-10-0 ~% 113798-74-6

文献：US5849959 A1, ;

551-62-2 ~% 113798-74-6

文献：Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), , p. 691 - 696

上下游产品

上游产品  2
156839-10-0 551-62-2
下游产品  3
192446-70-1 182756-60-1 116751-24-7

海关

海关编码	2908199090
中文概述	HS:2908199090 其他酚及酚醇的仅含卤素取代基的衍生物及其盐 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
Summary	HS: 2908199090. derivatives of polyphenols or phenol-alcohols containing only halogen substituents and their salts. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. MFN tariff:5.5%. general tariff:30.0%