2747-04-8

• 常用中文名：7-乙酰氧基-4-溴甲基香豆素
• 常用英文名：4-(Bromomethyl)-2-oxo-2H-chromen-7-yl acetate
• CAS号：2747-04-8
• 分子式：C₁₂H₉BrO₄
• 分子量：297.102
• 相关类别： 医药中间体 杂环化合物 吡喃类化合物
• 发布时间：2018-02-15 08:00:00
• 更新时间：2024-01-02 19:08:50
• 7-乙酰氧基-4-溴甲基香豆素作为脂肪酸的荧光标记。

名称

• 中文名: 7-乙酰氧基-4-溴甲基香豆素
• 英文名: [4-(bromomethyl)-2-oxochromen-7-yl] acetate
• 中文别名: 4-溴甲基-7-乙酸香豆素
• 英文别名: 7-acetoxy-4-bromomethyl-chromen-2-one; 7-acetoxy-4-bromomethyl-coumarin; 7-acetoxy-4-bromomethyl-2H-1-benzopyran-2-one; 4-(Bromomethyl)-2-oxo-2H-chromen-7-yl acetate; 2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-(bromomethyl)-; 4-Bromomethyl-7-acetoxycoumarin; BR-MAC; MFCD00010707; 7-ACETOXY-4-BROMOMETHYLCOUMARIN; 7-Acetoxy-4-brommethyl-cumarin

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 414.4±45.0 °C at 760 mmHg
• 熔点: 180-182°C
• 分子式: C₁₂H₉BrO₄
• 分子量: 297.102
• 闪点: 204.4±28.7 °C
• 精确质量: 295.968414
• PSA: 56.51000
• LogP: 2.22
• 外观性状: 固体;White to Light yellow powder to crystal
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.595
• 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：63.52

  2、 摩尔体积（m³/mol）：186.9

  3、 等张比容（90.2K）：498.6

  4、 表面张力（dyne/cm）：50.6

  5、 极化率（10^-24cm³）：25.18

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.2

  2、 氢键供体数量：0

  3、 氢键受体数量：4

  4、 可旋转化学键数量：3

  5、 拓扑分子极性表面积（TPSA）：52.6

  6、 重原子数量：17

  7、 表面电荷：0

  8、 复杂度：364

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：0

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 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）：180-182

  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

生物活性

• 描述: 7-乙酰氧基-4-溴甲基香豆素作为脂肪酸的荧光标记。
• 相关类别:
  信号通路 >> 其他 >> 其他
  研究领域 >> 代谢疾病
• 参考文献:

  [1]. Rheinhardt J H, et al. Reduction of 4-(bromomethyl)-2-oxo-2H-chromen-7-yl acetate at carbon cathodes in dimethylformamide and acetonitrile: Lifetime of the electrogenerated radical–anion. Journal of electroanalytical chemistry, 2011, 654(1-2): 44-51.

MSDS

7-Acetoxy-4-bromomethylcoumarin [for HPLC Labeling] Revision number: 1 SAFETY DATA SHEET Section1. BASE INFORMATION Product name:7-Acetoxy-4-bromomethylcoumarin [for HPLC Labeling] Revision number:1 Section2. HAZARDS IDENTIFICATION Classification of the GHS PHYSICAL HAZARDS Corrosive to metalsCategory 1 HEALTH HAZARDS Skin corrosion/irritationCategory 1B Category 1 Serious eye damage/eye irritation ENVIRONMENTAL HAZARDSNot classified GHS label elements Pictograms or hazard symbols Signal wordDanger Hazard statementMay be corrosive to metals Causes severe skin burns and eye damage Precautionary statements Keep only in original container. [Prevention] Do not breathe. Wash hands thoroughly after handling. Wear protective gloves/eye protection/face protection. IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for [Response] breathing. IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with water/shower. Wash contaminated clothing before reuse. Immediately call a POISON CENTER or doctor/physician. Absorb spillage to prevent material damage. [Storage]Store locked up. [Disposal]Dispose of contents/container through a waste management company authorized by the local government Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance Substance/mixture: Labeling] Section3. COMPOSITION/INFORMATION ON INGREDIENTS Component(s):7-Acetoxy-4-bromomethylcoumarin [for HPLC Labeling] Percent:>98.0%(LC)(T) CAS Number:2747-04-8 Chemical Formula:C12H9BrO4 Section4. FIRST AID MEASURES Remove victim to fresh air and keep at rest in a position comfortable for breathing. Inhalation: Immediately call a POISON CENTER or doctor/physician. Skin contact:Remove/Take off immediately all contaminated clothing. Gently wash with plenty of soap and water. Immediately call a POISON CENTER or doctor/physician. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.Immediately call a POISON CENTER or doctor/physician. Ingestion:Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT induce vomiting. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Specific hazards:Take care as it may decompose upon combustion or in high temperatures to generate poisonous fume. Specific methods:Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should emergency procedures: be controlled around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a closed system if possible. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling:Avoid contact with skin, eyes and clothing. Use corrosive resistant equipment. Storage Storage conditions:Keep container tightly closed. Store in a cool and dark place. Store under inert gas. Protect from moisture. Store locked up. Store away from incompatible materials such as oxidizing agents. Packaging material:Law is followed. Keep only in original container. Labeling] Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator, etc. Use respirators approved under appropriate government standards and follow local and national regulations. Impervious gloves. Hand protection: Eye protection:Safety goggles. A face-shield, if the situation requires. Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:crystal - powder White - Slightly pale yellow Color: Odor:No data available pH: No data available Melting point/freezing point:182 °C Boiling Point/Range:No data available Flash Point:No data available Explosive limits Lower:No data available No data available Upper: Density:No data available No data available Solubility: Section10. STABILITY AND REACTIVITY Stability:Stable under proper conditions. Reactivity:No special reactivity has been reported. Conditions to avoid:Light-sensitive, Moisture-sensitive Incompartible materials: oxidizing agents, bases Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen bromide Products: Section11. TOXICOLOGICAL INFORMATION No data available Acute Toxicity: Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: No data available IARC = NTP =No data available No data available Reproductive toxicity: Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobillity in soil log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Labeling] Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION 8: Corrosive. Hazards Class: UN-No:3261 Corrosive solid, acidic, organic, n.o.s. Proper shipping name: Packing group:II Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. 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): C: Corrosive;
• 风险声明 (欧洲): 34
• 安全声明 (欧洲): S22-S26-S36/37/39-S45-S27
• 危险品运输编码: 1759
• 包装等级: III
• 危险类别: 8
• 海关编码: 2932209090

合成路线

2747-05-9 ~61% 2747-04-8

文献：Cerus Corporation Patent: US6133460 A1, 2000 ;

上下游产品

上游产品  1
2747-05-9
下游产品  1
161798-25-0

海关

海关编码	2932209090
中文概述	2932209090. 其他内酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%