18365-42-9

• 常用中文名：α-氯代肉桂醛
• 常用英文名：(2E)-3-(2-chlorophenyl)prop-2-enal
• CAS号：18365-42-9
• 分子式：C₉H₇ClO
• 分子量：166.604
• 相关类别： 化学试剂 有机试剂 脂肪醛（含缩醛，半缩醛）
• 发布时间：2018-06-09 06:58:08
• 更新时间：2024-01-10 15:43:18

• 一种医药中间体.。

名称

• 中文名: α-氯代肉桂醛
• 英文名: (Z)-2-chloro-3-phenylprop-2-enal
• 中文别名: Alpha-氯代肉桂醛; a-氯代肉桂醛; alpha-氯代肉桂醛
• 英文别名: alpha-Chlorocinnamaldehyde; 2-Propenal, 2-chloro-3-phenyl-, (2Z)-; α-Chlorocinnamaldehyde; 2-Propenal, 3-(2-chlorophenyl)-, (2E)-; EINECS 242-237-4; (2Z)-2-Chloro-3-phenylacrylaldehyde; 2-Propenal,2-chloro-3-phenyl; 2-Chloro-3-phenylacrylaldehyde; (2E)-3-(2-Chlorophenyl)acrylaldehyde; 2-Chloro-3-phenyl-2-propenal; 2-chlorocinnamaldehyde; 2-chloro-3-phenylprop-2-enal; MFCD00006967; |A-Chlorocinnamaldehyde; 2-chloro-3-phenylpropenal; (2E)-3-(2-chlorophenyl)prop-2-enal

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 265.9±0.0 °C at 760 mmHg
• 熔点: 20-22ºC
• 分子式: C₉H₇ClO
• 分子量: 166.604
• 闪点: 130.7±12.9 °C
• 精确质量: 166.018539
• PSA: 17.07000
• LogP: 2.28
• 外观性状: 淡黄色透明液体
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.592
• 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：47.02

  2、 摩尔体积（m³/mol）：138.9

  3、 等张比容（90.2K）：353.7

  4、 表面张力（3.0 dyne/cm）：42.0

  5、 极化率（0.5 10 ^-24cm ³）：18.64

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.6

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积17.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:157

  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：淡黄色透明液体

  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）：20-22

  5. 沸点（ºC,常压）：107-108/3 mmHg

  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：不溶于水,溶于乙醇等有机溶剂中,

MSDS

Name: Alpha-Chlorocinnamaldehyde 95% Material Safety Data Sheet Synonym: 2-Chloro-3-Phenyl-2-Propenal CAS: 18365-42-9 Section 1 - Chemical Product MSDS Name:Alpha-Chlorocinnamaldehyde 95% Material Safety Data Sheet Synonym:2-Chloro-3-Phenyl-2-Propenal Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 18365-42-9 Alpha-Chlorocinnamaldehyde 95 242-237-4 Hazard Symbols: T Risk Phrases: 23/24 33 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic by inhalation and in contact with skin. Danger of cumulative effects.The toxicological properties of this material have not been fully investigated.Lachrymator (substance which increases the flow of tears). Potential Health Effects Eye: May cause eye irritation. Lachrymator (substance which increases the flow of tears). Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed. 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: 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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated. Extinguishing Media: Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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: Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Remove all sources of ignition. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. 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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.) 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# 18365-42-9: 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: Liquid above room te Color: brown to orange Odor: aldehyde-like pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 132.0 - 133.0 deg C Freezing/Melting Point: 32.00 - 33.00 deg C Autoignition Temperature: Not available. Flash Point: > 112 deg C (> 233.60 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C9H7ClO Molecular Weight: 166.61 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, ignition sources, dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases. 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# 18365-42-9: GD6489990 LD50/LC50: Not available. Carcinogenicity: Alpha-Chlorocinnamaldehyde - 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: T Risk Phrases: R 23/24 Toxic by inhalation and in contact with skin. R 33 Danger of cumulative effects. Safety Phrases: S 24/25 Avoid contact with skin and eyes. 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# 18365-42-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 18365-42-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 18365-42-9 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

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。 CHEMICAL IDENTIFICATION RTECS NUMBER : GD6489990 CHEMICAL NAME : Cinnamaldehyde, alpha-chloro- CAS REGISTRY NUMBER : 18365-42-9 BEILSTEIN REFERENCE NO. : 2205649 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C9-H7-Cl-O MOLECULAR WEIGHT : 166.61 WISWESSER LINE NOTATION : VHYGU1R HEALTH HAZARD DATA ACUTE TOXICITY DATA MUTATION DATA TYPE OF TEST : Mutation in microorganisms TEST SYSTEM : Bacteria - Salmonella typhimurium DOSE/DURATION : 30 nmol REFERENCE : MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 110,1,1983

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn:Harmful
• 风险声明 (欧洲): R22;R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 危险品运输编码: UN 2810
• WGK德国: 3
• RTECS号: GD6489990
• 海关编码: 2913000090

合成路线

上下游产品

上游产品  9
104-55-2 20473-36-3 14371-10-9 84782-53-6
121034-36-4 67-66-3 4747-15-3 23553-32-4
332-15-0
下游产品  7
103-26-4 104-55-2 2591-86-8 100-52-7
2021-28-5 103-41-3 705-54-4

制备

由肉桂醛与氯加成，再在碳酸钠存在下脱HCl而得。

海关

海关编码	2913000090
中文概述	2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% General tariff:30.0%