104197-13-9

• 常用中文名：4-溴-2,6-二氟苯酚
• 常用英文名：4-Bromo-2,6-difluorophenol
• CAS号：104197-13-9
• 分子式：C₆H₃BrF₂O
• 分子量：208.988
• 相关类别： 有机原料 有机氟化合物 氟苯酚系列
• 发布时间：2018-08-08 16:12:56
• 更新时间：2024-01-10 14:52:45

名称

• 中文名: 4-溴-2,6-二氟苯酚
• 英文名: 4-Bromo-2,6-difluorophenol
• 中文别名: 2,6-二氟-4-溴苯酚
• 英文别名: 4-Bromo-2,6-difluorophenol; MFCD00236213; Phenol, 4-bromo-2,6-difluoro-; QR BF FF DE

物化性质

• 密度: 1.9±0.1 g/cm3
• 沸点: 180.2±35.0 °C at 760 mmHg
• 熔点: 50°C
• 分子式: C₆H₃BrF₂O
• 分子量: 208.988
• 闪点: 62.8±25.9 °C
• 精确质量: 207.933533
• PSA: 20.23000
• LogP: 2.96
• 蒸汽压: 0.7±0.4 mmHg at 25°C
• 折射率: 1.550
• 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：35.81

  2、摩尔体积（cm³/mol）：112.4

  3、等张比容（90.2K）：287

  4、表面张力（dyne/cm）：42.4

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：14.19

  7、单一同位素质量：207.933526 Da

  8、标称质量：208 Da

  9、平均质量：208.9882 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.5

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:0

  5.互变异构体数量:2

  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:110

  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

MSDS

Material Safety Data Sheet Section1. Identification of the substance 4-Bromo-2,6-difluorophenol Product Name: Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation P261:Avoid breathing dust/fume/gas/mist/vapours/spray Wear protective gloves/protective clothing/eye protection/face protection P280: P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing P304+P340:IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing P405:Store locked up Section3. Composition/information on ingredients. 4-Bromo-2,6-difluorophenol Ingredient name: CAS number:104197-13-9 Section4. First aid measures Immediately wash skin with copious amounts of water for at least 15 minutes while removing Skin contact: contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Ingestion: Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Not specified Appearance: Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula:C6H3BrF2O Molecular weight:209 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen bromide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. 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

• 危害码 (欧洲): Xi:Harmful;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2908199090

合成路线

28177-48-2 ~90% 104197-13-9

文献：Rhizen Pharmaceuticals SA; Incozen Therapeutics Pvt. Ltd. Patent: US2011/118257 A1, 2011 ; Location in patent: Page/Page column 100 ;

461-96-1 ~29% 104197-13-9

文献：ASSISTANCE PUBLIQUE - HOPITAUX DE PARIS; UNIVERSITE PIERRE ET MARIE CURIE; UNIVERSITE DE STRASBOURG; CHOPPIN, Sabine; COLOBERT, Francoise; HANQUET, Gilles; LEROUX, Frederic; MAHMOUDI, Nassira; MAZIER, Dominique Patent: WO2010/40730 A1, 2010 ; Location in patent: Page/Page column 39 ;

106-41-2 ~3% 2105-94-4 104197-13-9

文献：Journal of Fluorine Chemistry, , vol. 102, # 1-2 p. 169 - 173

372-18-9 ~% 104197-13-9

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 373, p. 1 - 15

162101-25-9 ~% 104197-13-9

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 373, p. 1 - 15

上下游产品

上游产品  5
28177-48-2 461-96-1 106-41-2 372-18-9
162101-25-9
下游产品  4
2967-54-6 1029439-83-5 104197-14-0 115467-04-4

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%