1201-99-6

• 常用中文名：2,4-二氯肉桂酸
• 常用英文名：Trans-2,4-Dichlorocinnamic Acid
• CAS号：1201-99-6
• 分子式：C₉H₆Cl₂O₂
• 分子量：217.049
• 相关类别： 香精与香料 合成香料 芳香肉桂酸、酯及衍生物
• 发布时间：2018-09-05 16:11:04
• 更新时间：2024-01-02 13:34:46

名称

• 中文名: 反式-2,4-二氯苯乙烯酸
• 英文名: Trans-2,4-Dichlorocinnamic Acid
• 中文别名: 2,4-二氯肉桂酸
• 英文别名: MFCD00004373; 2-Propenoic acid, 3-(2,4-dichlorophenyl)-, (2E)-; EINECS 214-860-1; 2,4-Dichlorocinnamic acid; (2E)-3-(2,4-Dichlorophenyl)acrylic acid; trans-2,4-Dichlorocinnamicacid

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 359.4±27.0 °C at 760 mmHg
• 熔点: 233-237ºC
• 分子式: C₉H₆Cl₂O₂
• 分子量: 217.049
• 闪点: 171.2±23.7 °C
• 精确质量: 215.974487
• PSA: 37.30000
• LogP: 3.33
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.638
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。

• 稳定性:

  避免与不相容材料接触。

  与强氧化剂反应。

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：3

  2、 氢键供体数量：1

  3、 氢键受体数量：2

  4、 可旋转化学键数量：2

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：37.3

  7、 重原子数量：13

  8、 表面电荷：0

  9、 复杂度：216

  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：1

  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：白色固体

  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）：233-235

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,12mmHg）：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（kPa,55ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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：不溶于水

MSDS

Name: Trans-2 4-Dichlorocinnamic Acid 98% Material Safety Data Sheet Synonym: 3-(2,4-Dichlorophenyl)-2-Propenoic Acid CAS: 1201-99-6 Section 1 - Chemical Product MSDS Name:Trans-2 4-Dichlorocinnamic Acid 98% Material Safety Data Sheet Synonym:3-(2,4-Dichlorophenyl)-2-Propenoic Acid Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1201-99-6 Trans-2,4-Dichlorocinnamic Acid 98 214-860-1 Hazard Symbols: XI Risk Phrases: 37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to respiratory system and skin.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a cool, dry place. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1201-99-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Powder Color: white Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 233.00 - 235.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C9H6Cl2O2 Molecular Weight: 217.05 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1201-99-6: GD8575000 LD50/LC50: Not available. Carcinogenicity: Trans-2,4-Dichlorocinnamic Acid - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 37/38 Irritating to respiratory system and skin. Safety Phrases: S 28 After contact with skin, wash immediately with... S 28A After contact with skin, wash immediately with plenty of water. S 37 Wear suitable gloves. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 1201-99-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1201-99-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1201-99-6 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、急性毒性：小鼠经腹腔LDLo：500mg/kg； 生态学数据: 对环境有危害，对水体有污染，禁止进入水体。 CHEMICAL IDENTIFICATION RTECS NUMBER : GD8575000 CHEMICAL NAME : Cinnamic acid, 2,4-dichloro- CAS REGISTRY NUMBER : 1201-99-6 LAST UPDATED : 199206 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C9-H6-Cl2-O2 MOLECULAR WEIGHT : 217.05 WISWESSER LINE NOTATION : QV1U1R BG DG HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 500 mg/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - other changes 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: 4,377,1952

安全

• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R37/38
• 安全声明 (欧洲): S28
• WGK德国: 3

合成路线

29682-41-5 79-10-7 ~75% 1201-99-6

文献：Tamiz, Amir P.; Cai, Sui Xiong; Zhou, Zhang-Lin; Yuen, Po-Wai; Schelkun, Robert M.; Whittemore, Edward R.; Weber, Eckard; Woodward, Richard M.; Keana, John F. W. Journal of Medicinal Chemistry, 1999 , vol. 42, # 17 p. 3412 - 3420

141-82-2 874-42-0 ~94% 1201-99-6

文献：Sampath Kumar; Subbareddy; Anjaneyulu; Yadav Synthetic Communications, 1998 , vol. 28, # 20 p. 3811 - 3815

108-24-7 874-42-0 ~% 1201-99-6

文献：Journal of the American Chemical Society, , vol. 69, p. 718,721 Zhurnal Obshchei Khimii, , vol. 6, p. 508 Chem. Zentralbl., , vol. 108, # I p. 1931

1504-68-3 ~% 1201-99-6

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 22, # 9 p. 3163 - 3167

874-42-0 ~% 1201-99-6

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 22, # 9 p. 3163 - 3167

75143-78-1 ~83% 1201-99-6

文献：Sarti-Fantoni, P.; Donati, D.; Fiorenza, M.; Moschi, E.; Dal Piaz, V. Journal of Heterocyclic Chemistry, 1980 , vol. 17, p. 621 - 622

20595-46-4 ~% 1201-99-6

文献：Journal of the Karnatak University, , vol. 3, p. 52

554-00-7 ~% 1201-99-6

文献：Journal of the Karnatak University, , vol. 3, p. 52

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