76429-73-7

• 常用中文名：2,3-二氢苯并呋喃-5-甲酸
• 常用英文名：2,3-Dihydro-1-benzofuran-5-carboxylic acid
• CAS号：76429-73-7
• 分子式：C₉H₈O₃
• 分子量：164.158
• 发布时间：2018-04-09 08:00:00
• 更新时间：2024-01-08 11:22:39

名称

• 中文名: 2,3-二氢苯并呋喃-5-甲酸
• 英文名: 2,3-Dihydrobenzofuran-5-carboxylic acid
• 中文别名: 2,3-二氢苯并[B]呋喃-5-甲酸; 2,3-二氢苯并呋喃-5-羧酸
• 英文别名: 5-Benzofurancarboxylic acid, 2,3-dihydro-; MFCD00085012; 2,3-Dihydro-1-benzofuran-5-carboxylic acid

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 336.6±31.0 °C at 760 mmHg
• 熔点: 185 °C
• 分子式: C₉H₈O₃
• 分子量: 164.158
• 闪点: 142.4±18.3 °C
• 精确质量: 164.047348
• PSA: 46.53000
• LogP: 1.97
• 蒸汽压: 0.0±0.8 mmHg at 25°C
• 折射率: 1.610
• 储存条件: 室温，密封，干燥
• 分子结构:

  1、 摩尔折射率：42.35

  2、 摩尔体积（m³/mol）：122.0

  3、 等张比容（90.2K）：340.1

  4、 表面张力（dyne/cm）：60.2

  5、 极化率（10 ^-24cm ³）：16.78

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.5

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积46.5

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:190

  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：。

  2. 密度（g/mL,25/4℃）：

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：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,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：。

MSDS

Name: 2 3-Dihydrobenzo[b]furan-5-carboxylic acid 97% Material Safety Data Sheet Synonym: CAS: 76429-73-7 Section 1 - Chemical Product MSDS Name:2 3-Dihydrobenzo[b]furan-5-carboxylic acid 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 76429-73-7 2,3-Dihydrobenzo[b]furan-5-carboxylic 97% 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# 76429-73-7: 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: 194 - 197 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: Specific Gravity/Density: Molecular Formula: C9H8O3 Molecular Weight: 164 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, bases, acid chlorides. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 76429-73-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,3-Dihydrobenzo[b]furan-5-carboxylic acid - 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 No information available. IMO No information available. RID/ADR No information available. 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# 76429-73-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 76429-73-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 76429-73-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39-S22
• 海关编码: 2932999099

合成路线

90843-31-5 ~94% 76429-73-7

文献：PHARMACIA and UPJOHN COMPANY Patent: WO2004/39815 A2, 2004 ; Location in patent: Page 69 ; WO 2004/039815 A2

615-58-7 ~% 76429-73-7

文献：Journal of Organic Chemistry, , vol. 46, # 7 p. 1384 - 1388

124-38-9 76429-66-8 ~% 76429-73-7

文献：Journal of Organic Chemistry, , vol. 46, # 7 p. 1384 - 1388

496-16-2 ~% 76429-73-7

文献：Journal of the Chemical Society, , p. 4665,4668

上下游产品

上游产品  5
90843-31-5 615-58-7 124-38-9 76429-66-8
496-16-2
下游产品  4
90721-27-0 588702-80-1 103262-35-7 108763-47-9

海关

海关编码	2932999099
中文概述	2932999099. 其他仅含氧杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%