2199-93-1

• 常用中文名：3-乙酰基-6-溴香豆素
• 常用英文名：2H-1-Benzopyran-2-one,3-acetyl-6-bromo-
• CAS号：2199-93-1
• 分子式：C₁₁H₇BrO₃
• 分子量：267.07500
• 相关类别： 医药中间体 杂环化合物 吡喃类化合物
• 发布时间：2018-02-10 08:00:00
• 更新时间：2024-01-10 11:00:47
• 3-Acetyl-6-bromocoumarin 是一种香豆素。3-Acetyl-6-bromocoumarin 表现出很强的大约为 56% 的抗氧化活性。

名称

• 中文名: 3-乙酰基-6-溴香豆素
• 英文名: 3-acetyl-6-bromochromen-2-one
• 英文别名: 3-Acetyl-6-bromo-chromen-2-one; MFCD00024075; 3-acetyl-6-bromo-2H-1-benzopyran-2-one; 3-acetyl-6-bromo-2-H-chromen-2-one; 6-bromo-3-acetyl-2H-chromen-2-one; 6-bromo-3-acetyl coumarin; 3-acetyl-6-bromocoumarin

物化性质

• 密度: 1.643g/cm3
• 沸点: 441.3ºC at 760mmHg
• 熔点: 227ºC
• 分子式: C₁₁H₇BrO₃
• 分子量: 267.07500
• 闪点: 220.7ºC
• 精确质量: 265.95800
• PSA: 47.28000
• LogP: 2.75810
• 蒸汽压: 5.51E-08mmHg at 25°C
• 折射率: 1.614
• 储存条件:

  密闭,阴凉干燥处保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：56.65

  2、 摩尔体积（m³/mol）：162.5

  3、 等张比容（90.2K）：438.2

  4、 表面张力（dyne/cm）：52.8

  5、 介电常数（F/m）：无可用

  6、 偶极距（D）：无可用

  7、 极化率（10 -24cm ³）：22.46

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.5

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积43.4

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:335

  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/mLat 25°C）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：227

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,0.2mmHg）：未确定

  7. 折射率（n20/D）：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（hPa,21.1ºC）：未确定

  12. 饱和蒸气压（kPa,114.4 ºC）：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（MPa）：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

生物活性

• 描述: 3-Acetyl-6-bromocoumarin 是一种香豆素。3-Acetyl-6-bromocoumarin 表现出很强的大约为 56% 的抗氧化活性。
• 相关类别:
  研究领域 >> 其他
  信号通路 >> 其他 >> 其他
• 参考文献:

  [1]. Kasumbwe, K., et al. Antimicrobial and antioxidant activities of substituted halogenated coumarins. Journal of Medicinal Plants Research, 8(5), 274–281.

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: 3-Acetyl-6-bromocoumarin CAS-No.: 2199-93-1 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances Section2. HAZARDS IDENTIFICATION Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP] Acute toxicity, Oral (Category 4) Eye irritation (Category 2) Classification according to EU Directives 67/548/EEC or 1999/45/EC Harmful if swallowed. Irritating to eyes. Label elements Labelling according Regulation (EC) No 1272/2008 [CLP] Pictogram Signal wordWarning Hazard statement(s) H302Harmful if swallowed. H319Causes serious eye irritation. Precautionary statement(s) P305 + P351 + P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. Supplemental Hazardnone Statements According to European Directive 67/548/EEC as amended. Hazard symbol(s) R-phrase(s) R22Harmful if swallowed. R36Irritating to eyes. S-phrase(s) S26In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C11H7BrO3 Molecular Weight: 267,1 g/mol ComponentConcentration 3-Acetyl-6-bromocoumarin CAS-No.2199-93-1- Section4. FIRST AID MEASURES Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Indication of any immediate medical attention and special treatment needed no data available Section5. FIREFIGHTING MEASURES Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides, Hydrogen bromide gas Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available Section6. ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire protection. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Specific end uses no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Personal protective equipment Eye/face protection Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Body Protection Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: solid b) Odourno data available c) Odour Thresholdno data available d) pHno data available e) Melting point/freezingno data available point f) Initial boiling point and no data available boiling range g) Flash pointno data available h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative densityno data available n) Water solubilityno data available o) Partition coefficient: n- log Pow: 2,061 octanol/water p) Autoignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available Section10. STABILITY AND REACTIVITY Reactivity no data available Chemical stability no data available Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials Strong oxidizing agents Hazardous decomposition products Other decomposition products - no data available Section11. TOXICOLOGICAL INFORMATION Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitization no data available Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Potential health effects InhalationMay be harmful if inhaled. May cause respiratory tract irritation. IngestionHarmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesCauses serious eye irritation. Signs and Symptoms of Exposure To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Additional Information RTECS: Not available Section12. ECOLOGICAL INFORMATION Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment no data available Other adverse effects no data available Section13. DISPOSAL CONSIDERATIONS Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. Contaminated packaging Dispose of as unused product. Section14. TRANSPORT INFORMATION UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available SECTION 15 - REGULATORY INFORMATION N/A SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302-H319
• 警示性声明: P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn: Harmful;Xi: Irritant;
• 风险声明 (欧洲): R22
• 安全声明 (欧洲): 26
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2932209090

合成路线

141-97-9 1761-61-1 ~95% 2199-93-1

文献：Kumar, B Vinay; Naik, Halehatty S. Bhojya; Girija; Kumar, B Vijaya Journal of Chemical Sciences, 2011 , vol. 123, # 5 p. 615 - 621

105-45-3 1761-61-1 ~% 2199-93-1

文献：European Journal of Medicinal Chemistry, , vol. 46, # 10 p. 4846 - 4852

22532-62-3 141-97-9 ~% 2199-93-1

文献：European Journal of Medicinal Chemistry, , vol. 62, p. 508 - 514

626-34-6 1761-61-1 ~0% 2199-93-1 77117-14-7

文献：Rajyalakshmi, K.; Srinivasan, V. R. Journal of Heterocyclic Chemistry, 1980 , vol. 17, p. 1737 - 1739

89-55-4 141-97-9 ~% 2199-93-1

文献：European Journal of Medicinal Chemistry, , vol. 42, # 10 p. 1272 - 1276

上下游产品

上游产品  6
141-97-9 1761-61-1 105-45-3 22532-62-3
626-34-6 89-55-4
下游产品  2
106578-01-2 38486-11-2

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%