95310-94-4

• 常用中文名：(R)-(+)-4-溴-3-羟基丁酸乙酯
• 常用英文名：Ethyl (R)-4-bromo-3-hydroxybutanoate
• CAS号：95310-94-4
• 分子式：C₆H₁₁BrO₃
• 分子量：211.05400
• 发布时间：2018-10-09 12:44:32
• 更新时间：2024-01-11 19:23:42

名称

• 中文名: (R)-(+)-4-溴-3-羟基丁酸乙酯
• 英文名: ethyl (r)-(+)-4-bromo-3-hydroxybutyrate
• 英文别名: ETHYL(R)-(+)-4-BROMO-3-HYDROXYBUTYRATE; ethyl-(3S)-4-bromo-3-hydroxybutyrate; (S)-Ethyl 4-bromo-3-hydroxybutanoate; Ethyl-(S)-(-)-4-Bromo-3-hydroxybutanoate; ETHYL-(R)-(+)-4-BROMO-3-HYDROXYBUTANOATE; BUTANOIC ACID,4-BROMO-3-HYDROXY-, ETHYL ESTER, (3R)-; ETHYL-(R)-(+)-BROMO-3-HYDROXYBUTANOATE; (S)-bromo-3-hydroxybutyric acid ethy ester; (S)-4-bromo-3-hydroxybutyric acid ethyl ester; ethyl (S)-4-bromo-3-hydroxybutyrate; ETHYL (R)-4-BROMO-3-HYDROXYBUTANOATE; MFCD02262043

物化性质

• 密度: 1.484g/cm3
• 沸点: 285.1ºC at 760mmHg
• 分子式: C₆H₁₁BrO₃
• 分子量: 211.05400
• 闪点: 126.2ºC
• 精确质量: 209.98900
• PSA: 46.53000
• LogP: 0.69540
• 折射率: n20/D 1.476(lit.)
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  避免接触强氧化剂，胺，醇，硫醇，强碱，强酸

• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：40.84

  2、 摩尔体积（m³/mol）：142.1

  3、 等张比容（90.2K）：361.8

  4、 表面张力（dyne/cm）：42.0

  5、 介电常数：无可用的

  6、 偶极距（10 ^-24cm ³）：无可用的

  7、 极化率：16.19

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  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:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积46.5

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:105

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  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：琥珀色液体

  2. 密度（g/mL 25ºC）：1.468

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC常压）：未确定

  5. 沸点（ºC，2mmHg）：94-96

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率（n20/D）：未确定

  8. 闪点（ºC，）：110

  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（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：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（25℃）：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(mg/mL) ：未确定

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: Ethyl (R)-(+)-4-bromo-3-hydroxybutyrate CAS-No.: 95310-94-4 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 Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008. This substance is not classified as dangerous according to Directive 67/548/EEC. Label elements This substance is not classified as dangerous according to Directive 67/548/EEC. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C6H11BrO3 Molecular Weight: 211,05 g/mol Section4. FIRST AID MEASURES Description of first aid measures If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. In case of skin contact Wash off with soap and plenty of water. In case of eye contact Flush eyes with water as a precaution. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. 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 Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling no data available Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Light sensitive. Hygroscopic. Specific end use(s) no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls General industrial hygiene practice. Personal protective equipment Eye/face protection 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 Impervious clothing., The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection Respiratory protection not required. For nuisance exposures use type OV/AG (US) or type ABEK (EU EN 14387) 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: liquid Colour: amber 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 94 - 96 °C at 3 hPa - lit. boiling range g) Flash point110 °C - closed cup 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 density1,468 g/cm3 at 25 °C n) Water solubilityno data available o) Partition coefficient: n- no data available octanol/water p) Auto-ignitionno 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 Avoid moisture. Light. Incompatible materials Strong oxidizing agentsAmines, Alcohols, Mercaptans, Strong acids, Strong bases, 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. IngestionMay be harmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. Eyes May cause 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. 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

• 个人防护装备: Eyeshields;Gloves;half-mask respirator (US);multi-purpose combination respirator cartridge (US)
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2918199090

合成路线

13176-46-0 ~% 32224-01-4 95310-94-4

文献：Journal of Organic Chemistry, , vol. 67, # 11 p. 3900 - 3903

13176-46-0 ~% 95310-94-4

文献：Organic and Biomolecular Chemistry, , vol. 9, # 15 p. 5463 - 5468

64-17-5 114819-45-3 ~68% 95310-94-4

文献：Sinz, Christopher J; Rychnovsky, Scott D Tetrahedron, 2002 , vol. 58, # 32 p. 6561 - 6576

33282-42-7 64-17-5 ~43% 1133438-98-8 95310-94-4

文献：Advanced Synthesis and Catalysis, , vol. 355, # 9 p. 1808 - 1816

95310-93-3 ~50% 95310-94-4

文献：Gopalan; Sih Tetrahedron Letters, 1984 , vol. 25, # 46 p. 5235 - 5238

33282-42-7 64-17-5 ~% 1446401-83-7 1133438-98-8 详细

文献：Advanced Synthesis and Catalysis, , vol. 355, # 9 p. 1808 - 1816

上下游产品

上游产品  4
13176-46-0 64-17-5 114819-45-3 33282-42-7
下游产品  0

海关

海关编码	2918199090
中文概述	HS: 2918199090. 其他含醇基但不含其他含氧基羧酸（包括其酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 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	2918199090 other carboxylic acids with alcohol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%