6362-63-6

• 常用中文名：3-氰基-3-苯基丙酮酸乙酯
• 常用英文名：AI3-15927
• CAS号：6362-63-6
• 分子式：C₁₂H₁₁NO₃
• 分子量：217.22100
• 发布时间：2018-05-17 08:00:00
• 更新时间：2024-01-18 16:16:37
• AI3-15927 is a biochemical.

名称

• 中文名: 3-氰基-3-苯基丙酮酸乙酯
• 英文名: ethyl-3-cyano-3-phenylpyruvate
• 中文别名: 乙基-3-氰基-3-苯丙酮酸
• 英文别名: ethyl 3-cyano-2-oxo-3-phenylpropanoate; MFCD00019801; EINECS 228-844-7

物化性质

• 密度: 1.186g/cm3
• 沸点: 337.3ºC at 760 mmHg
• 熔点: 124-128ºC(lit.)
• 分子式: C₁₂H₁₁NO₃
• 分子量: 217.22100
• 闪点: 147.1ºC
• 精确质量: 217.07400
• PSA: 67.16000
• LogP: 1.42598
• 折射率: 1.524
• 储存条件:

  避光，阴凉干燥处，密封保存

• 稳定性:

  常温常压下稳定，白色晶体状粉末。

• 分子结构:

  1、 摩尔折射率：56.05

  2、 摩尔体积（cm³/mol）：183.0

  3、 等张比容（90.2K）：479.7

  4、 表面张力（dyne/cm）：47.2

  5、 极化率（10-24cm3）：22.22

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.9

  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:5

  5.互变异构体数量:2

  6.拓扑分子极性表面积67.2

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:310

  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:1

  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：白色晶体状粉末

  2. 密度（g/mL, 25 ℃ ）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：125-128

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，10mmHg）：未确定

  7. 折射率：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（20ºC）：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：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。

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: Ethyl 3-cyano-3-phenylpyruvate CAS-No.: 6362-63-6 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. Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC. Label elements The product does not need to be labelled in accordance with EC directives or respective national laws. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C12H11NO3 Molecular Weight: 217,22 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 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, nitrogen oxides (NOx) 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 dust formation. Avoid breathing vapors, mist or gas. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up 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 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 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 Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place., 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 is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. 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/freezingMelting point/range: 124 - 128 °C 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- no data available 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. IngestionMay be harmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesMay cause eye irritation. 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

毒性和生态

毒理学数据: 1. 急性毒性：小鼠腹腔LDLo：250mg/kg 主要的刺激性影响： 在皮肤上面：刺激皮肤和粘膜 在眼睛上面：刺激的影响 致敏作用：没有已知的敏化现象 生态学数据: 对水少是稍微危害的，不要让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. CHEMICAL IDENTIFICATION RTECS NUMBER : UZ0875000 CHEMICAL NAME : Pyruvic acid, cyanophenyl-, ethyl ester CAS REGISTRY NUMBER : 6362-63-6 BEILSTEIN REFERENCE NO. : 0613921 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C12-H11-N-O3 MOLECULAR WEIGHT : 217.24 WISWESSER LINE NOTATION : NCR X1V1UNO2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 250 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 4,49,1952

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2926909090

合成路线

140-29-4 95-92-1 ~82% 6362-63-6

文献：Universite Laval Patent: US5140013 A1, 1992 ;

140-29-4 ~% 6362-63-6

文献：Journal of the American Chemical Society, , vol. 55, p. 2036,2037, 2039

64-17-5 397887-10-4 ~% 6362-63-6

文献：Journal of the American Chemical Society, , vol. 55, p. 2036,2037, 2039

95-92-1 ~% 6362-63-6

文献：Bulletin de la Societe Chimique de France, , vol. <4> 9, p. 653 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 151, p. 1358

95-92-1 ~% 10471-29-1 6362-63-6

文献：Bulletin de la Societe Chimique de France, , vol. <4> 9, p. 655

26388-11-4 95-92-1 ~% 6362-63-6

文献：Bulletin de la Societe Chimique de France, , vol. <4> 9, p. 653 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 151, p. 1358

56024-17-0 141-52-6 ~% 101-99-5 6362-63-6

文献：Chemische Berichte, , vol. 44, p. 976 Chemische Berichte, , vol. 45, p. 2689

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%