114897-91-5

• 常用中文名：2-氟-4-溴苯乙腈
• 常用英文名：(4-Bromo-2-fluorophenyl)acetonitrile
• CAS号：114897-91-5
• 分子式：C₈H₅BrFN
• 分子量：214.034
• 发布时间：2018-05-29 08:00:00
• 更新时间：2024-01-21 08:16:24

名称

• 中文名: 2-氟-4-溴苯乙腈
• 英文名: 4-Bromo-2-fluorophenylacetonitrile
• 中文别名: 4-溴-2-氟-苄氰
• 英文别名: Benzeneacetonitrile, 4-bromo-2-fluoro-; (4-Bromo-2-fluorophenyl)acetonitrile; 2-(4-bromo-2-fluorophenyl)acetonitrile; NC1R BF DE; 4-Bromo-2-fluorobenzyl cyanide

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 281.2±25.0 °C at 760 mmHg
• 熔点: 52.8-53ºC
• 分子式: C₈H₅BrFN
• 分子量: 214.034
• 闪点: 123.8±23.2 °C
• 精确质量: 212.958939
• PSA: 23.79000
• LogP: 2.26
• 外观性状: 白色至米色结晶粉末
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.551
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：43.39

  2、 摩尔体积（m³/mol）：136.0

  3、 等张比容（90.2K）：349.7

  4、 表面张力（dyne/cm）：43.7

  5、 极化率（10^-24cm³）：17.20

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.4

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积23.8

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:174

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：52.8-53

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 4-Bromo-2-fluorobenzyl cyanide Synonyms:4-Bromo-2-fluorophenylacetonitrile Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:4-Bromo-2-fluorobenzyl cyanide CAS number:114897-91-5 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing 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. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. 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. Store in closed vessels, refrigerated. Storage: 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 Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C8H5BrFN Molecular weight:214 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S26-S36-S37-S39
• 海关编码: 2926909090

合成路线

151-50-8 76283-09-5 ~96% 114897-91-5

文献：Sankyo Company, Limited Patent: EP1764075 A1, 2007 ; Location in patent: Page/Page column 104 ;

773837-37-9 76283-09-5 ~98% 114897-91-5

文献：Daiichi Sankyo Company, Limited; MORI, Makoto; FUJII, Kunihiko; INUI, Masaharu; BABA, Takayuki; ONISHI, Yukari; AOYAGI, Atsushi Patent: EP2700643 A1, 2014 ; Location in patent: Paragraph 0188 ;

143-33-9 76283-09-5 ~99% 114897-91-5

文献：PFIZER INC. Patent: WO2006/18725 A1, 2006 ; Location in patent: Page/Page column 172 ; WO 2006/018725 A1

76283-09-5 ~96% 114897-91-5

文献：Clemens, James Allen; Lodge, David Patent: US2004/63680 A1, 2004 ;

13435-20-6 76283-09-5 ~51% 114897-91-5

文献：BANYU PHARMACEUTICAL CO., LTD. Patent: EP1916239 A1, 2008 ; Location in patent: Page/Page column 33 ; EP 1916239 A1

942282-43-1 143-33-9 ~% 114897-91-5

文献：WO2007/69986 A1, ; Page/Page column 95 ; WO 2007/069986 A1

773837-37-9 76283-09-5 ~% 1000668-71-2 114897-91-5

文献：WO2013/28447 A1, ; Page/Page column 93 ;

180330-54-5 76283-09-5 ~% 114897-91-5

文献：EP1806332 A1, ;

51436-99-8 ~% 114897-91-5

文献：WO2013/43232 A2, ; WO 2013/043232 A2

海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%