621-54-5

• 常用中文名：3-(3-羟基苯基)丙酸
• 常用英文名：3-(3-Hydroxyphenyl)propionic acid
• CAS号：621-54-5
• 分子式：C₉H₁₀O₃
• 分子量：166.17400
• 相关类别： 研究领域 心血管疾病
• 发布时间：2018-03-23 08:00:00
• 更新时间：2024-01-03 11:11:28
• 3-(3-Hydroxyphenyl)propionic acid 是由人体微生物区系形成的黄酮类代谢产物。3-(3-Hydroxyphenyl)propionic acid 具有舒张血管的活性。

名称

• 中文名: 3-(3-羟基苯基)丙酸
• 英文名: 3-(3-hydroxyphenyl)propanoic acid
• 中文别名: 间羟基苯丙酸; 3-(3-羟苯基)丙酸
• 英文别名: EINECS 210-692-8; 3-(3-Hydroxyphenyl)Propionic Acid; MFCD00016554

物化性质

• 密度: 1.26 g/cm3
• 沸点: 354.5ºC at 760 mmHg
• 熔点: 111 °C
• 分子式: C₉H₁₀O₃
• 分子量: 166.17400
• 闪点: 182.4ºC
• 精确质量: 166.06300
• PSA: 57.53000
• LogP: 1.40940
• 折射率: 1.58
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  1. 远离氧化物。

  2. 存在于烟叶、烟气中。

• 分子结构:

  1、 摩尔折射率：43.88

  2、 摩尔体积（cm³/mol）：131.8

  3、 等张比容（90.2K）：360.8

  4、 表面张力（dyne/cm）：55.9

  5、 极化率（10^-24cm³）：17.39

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  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:9

  6.拓扑分子极性表面积57.5

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:156

  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：浅棕色结晶性粉末。

  2. 密度（g/mL,25/4℃）：1.26

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：110-112

  5. 沸点（ºC,常压）：354.5

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：182.4

  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,25ºC）：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：溶于水、乙醇、乙醚。

生物活性

• 描述: 3-(3-Hydroxyphenyl)propionic acid 是由人体微生物区系形成的黄酮类代谢产物。3-(3-Hydroxyphenyl)propionic acid 具有舒张血管的活性。
• 相关类别:
  研究领域 >> 心血管疾病
• 靶点:

  Human Endogenous Metabolite

• 参考文献:

  [1]. Iveta Najmanová, et al. Flavonoid metabolite 3‐(3‐hydroxyphenyl)propionic acid formed by human microflora decreases arterial blood pressure in rats. Wiley Online Library. Volume60, Issue5. May 2016.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 3-(3-Hydroxyphenyl)propionic acid Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation H303:May be harmful if swallowed Avoid breathing dust/fume/gas/mist/vapours/spray P261: P280:Wear protective gloves/protective clothing/eye protection/face protection P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing P304+P340:IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing P405:Store locked up Section3. Composition/information on ingredients. Ingredient name:3-(3-Hydroxyphenyl)propionic acid CAS number:621-54-5 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. 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:C9H10O3 Molecular weight:166.2 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

毒理学数据: 1、急性毒性：小鼠（口服）LD50： ＞2mg/kg 由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。 生态学数据: 对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : MW5340000 CHEMICAL NAME : Hydrocinnamic acid, m-hydroxy- CAS REGISTRY NUMBER : 621-54-5 BEILSTEIN REFERENCE NO. : 1947445 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C9-H10-O3 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - body temperature decrease REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 24,325,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 308 mg/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - body temperature decrease REFERENCE : OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 24,325,1982

安全

• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• RTECS号: MW5340000
• 海关编码: 2918290000

合成路线

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海关

海关编码	2918290000
中文概述	2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%