768-03-6

• 常用中文名：苯基丙烯基酮
• 常用英文名：Acrylophenone
• CAS号：768-03-6
• 分子式：C₉H₈O
• 分子量：132.159
• 发布时间：2018-09-12 20:35:35
• 更新时间：2024-01-02 17:06:22
• 3-Oxo-3-phenylpropene is an active-site directed irreversible hydroxynitrile lyase inhibitor. Lyase is an FAD-protein. The substrate and competitors (e.g. benzoate) decrease the rate of the inhibitor-mediated deactivation of the enzyme.

名称

• 中文名: 1-苯基-2-丙烯基-1-酮
• 英文名: 1-phenylprop-2-en-1-one
• 中文别名: 苯基丙烯基酮
• 英文别名: 1-Phenyl-2-propen-1-one; 1-Phenylprop-2-en-1-one; 3-oxo-3-phenyl-1-propene; Ethylene,benzoyl; 3-phenyl-3-propenal; Acrylophenone; phenyl vinyl ketone; vinyl acetophenone; Acetophenone,2-methylene; 2-Propen-1-one, 1-phenyl-; 3-oxo-3-phenylpropene; Phenylvinylketone; 2-Propenophenone; Ketone, phenyl vinyl; 2-Propen-1-one,1-phenyl; Acrylophenone (8CI); vinylphenylketone; EINECS 212-190-4

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 202.6±13.0 °C at 760 mmHg
• 分子式: C₉H₈O
• 分子量: 132.159
• 闪点: 73.7±14.8 °C
• 精确质量: 132.057510
• PSA: 17.07000
• LogP: 1.88
• 蒸汽压: 0.3±0.4 mmHg at 25°C
• 折射率: 1.525
• 储存条件: -20°C，保存于惰性气体中
• 分子结构:

  1、 摩尔折射率：40.63

  2、 摩尔体积（cm³/mol）：132.5

  3、 等张比容（90.2K）：321.2

  4、 表面张力（dyne/cm）：34.4

  5、 极化率（10-24cm3）：16.11

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  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:10

  8.表面电荷:0

  9.复杂度:132

  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

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Acrylophenone Synonyms:1-phenylprop-2-en-1-one Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Acrylophenone CAS number:768-03-6 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels, under −20◦C. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula: C9H8O Molecular weight: 132.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : OB6410000 CHEMICAL NAME : Ketone, phenyl vinyl CAS REGISTRY NUMBER : 768-03-6 BEILSTEIN REFERENCE NO. : 0635987 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C9-H8-O MOLECULAR WEIGHT : 132.17 WISWESSER LINE NOTATION : 1U1VR HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 26 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPCEAO Journal fuer Praktische Chemie. (Johann Ambrosius Barth Verlag, Postfach 109, Leipzig DDR-7010, Ger. Dem. Rep.) V.1- 1834- Volume(issue)/page/year: 325,55,1983 ** TUMORIGENIC DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2520 mg/kg/63W-I TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application REFERENCE : BJCAAI British Journal of Cancer. (Macmillan Press Ltd., Houndmills, Basingstoke, Hants. RG21 2XS, UK) V.1- 1947- Volume(issue)/page/year: 19,392,1965

安全

• 海关编码: 2914399090

合成路线

上下游产品

上游产品  9
4393-06-0 50-00-0 326-06-7 5724-15-2
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海关

海关编码	2914399090
中文概述	2914399090. 其他不含其他含氧基的芳香酮. 增值税率:17.0%. 退税率:13.0%. 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	2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%