5000-48-6

• 常用中文名：(4-氯苯磺酰)丙酮
• 常用英文名：4-Chlorophenylsulfonylacetone
• CAS号：5000-48-6
• 分子式：C₉H₉ClO₃S
• 分子量：232.68400
• 发布时间：2018-03-24 08:00:00
• 更新时间：2024-01-03 09:53:49

名称

• 中文名: (4-氯苯磺酰)丙酮
• 英文名: 4-Chlorophenylsulfonylacetone
• 中文别名: 4-氯苯基磺酰基丙酮
• 英文别名: MFCD00018663; (4-Chlorophenylsulfonyl)acetone; 1-((4-Chlorophenyl)sulfonyl)propan-2-one; 1-(4-chlorophenyl)sulfonylpropan-2-one; 4-CHLOROPHENYLSULFONYLACETONE

物化性质

• 密度: 1.342 g/cm3
• 沸点: 396.2ºC at 760 mmHg
• 熔点: 89-91 °C
• 分子式: C₉H₉ClO₃S
• 分子量: 232.68400
• 闪点: 193.4ºC
• 精确质量: 231.99600
• PSA: 59.59000
• LogP: 2.78350
• 外观性状: 灰白色结晶粉末
• 折射率: 1.54
• 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

• 分子结构:

  1、 摩尔折射率：54.40

  2、 摩尔体积（m³/mol）：173.2

  3、 等张比容（90.2K）：445.7

  4、 表面张力（dyne/cm）：43.7

  5、 极化率（10 ^-24cm ³）：21.56

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  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:3

  5.互变异构体数量:3

  6.拓扑分子极性表面积59.6

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:297

  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：粉末

  2. 密度（g/mL）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：77-79

  5. 沸点（ºC,常压）：不确定

  6. 沸点（ºC,5mmHg）：不确定

  7. 折射率（nD20）：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

Name: 4-Chlorophenylsulfonylacetone Material Safety Data Sheet Synonym: CAS: 5000-48-6 Section 1 - Chemical Product MSDS Name:4-Chlorophenylsulfonylacetone Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 5000-48-6 4-Chlorophenylsulfonylacetone unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 5000-48-6: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 89 - 91 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: Molecular Formula: C9H9ClO3S Molecular Weight: 232.69 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5000-48-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Chlorophenylsulfonylacetone - Not listed by ACGIH, IARC, or NTP. 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 5000-48-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 5000-48-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5000-48-6 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: 主要的刺激性影响 在皮肤上面：可能引起发炎 在眼睛上面：可能引起发炎 致敏作用：没有已知的敏化影响 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境

安全

• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): 36/37/38-22
• 安全声明 (欧洲): S37/39-S26
• 海关编码: 2914700090

合成路线

14752-66-0 67-64-1 ~54% 5000-48-6

文献：Xie; Chen Synthetic Communications, 2001 , vol. 31, # 20 p. 3145 - 3149

98-60-2 78-95-5 ~% 5000-48-6

文献：Pokhodylo, Nazariy T.; Matiychuk, Vasyl S.; Obushak, Mykola D. Synthesis, 2009 , # 14 art. no. Z03509SS, p. 2321 - 2323

78-95-5 ~% 5000-48-6

文献：Troeger; Mueller Archiv der Pharmazie (Weinheim, Germany), 1914 , vol. 252, p. 45

25784-83-2 ~% 5000-48-6

文献：Ohta; Sudoh Yakugaku Zasshi, 1949 , vol. 69, p. 43,45 Chem.Abstr., 1950 , p. 1485

78-95-5 106-54-7 ~% 5000-48-6

文献：Davis, Roman Synthetic Communications, 1987 , vol. 17, # 7 p. 823 - 828

106-54-7 ~% 5000-48-6

文献：Ohta; Sudoh Yakugaku Zasshi, 1949 , vol. 69, p. 43,45 Chem.Abstr., 1950 , p. 1485

14752-66-0 598-31-2 ~% 5000-48-6

文献：Ferdinand,G. et al. Justus Liebigs Annalen der Chemie, 1976 , p. 1713 - 1726

海关

海关编码	2914700090
中文概述	2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 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, 丙酮报明包装
Summary	HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%