2,3-二氢苯并呋喃-5-甲酸 | 76429-73-7

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 中文名称: 2,3-二氢苯并呋喃-5-甲酸
• 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
• 英文名称: 2,3-dihydrobenzofuran-5-carboxylic acid
• 英文别名: 2,3-dihydrobenzo[B]furan-5-carboxylic acid；2,3-dihydro-1-benzofuran-5-carboxylic acid
• CAS: 76429-73-7
• 化学式: C₉H₈O₃
• 分子量: 164.161
• InChiKey: YXYOLVAXVPOIMA-UHFFFAOYSA-N

物化性质

• 熔点：
  185 °C
• 沸点：
  336.6±31.0 °C(Predicted)
• 密度：
  1.344±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 安全说明：
  S22,S26,S36/37/39
• 海关编码：
  2932999099
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  储存条件：室温、密封保存，并确保环境干燥。

SDS

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

反应信息

• 作为反应物：
  描述：

  2,3-二氢苯并呋喃-5-甲酸 在 dipotassium hydrogenphosphate 、 fac-tris(2-phenylpyridinato-N,C2')iridium(III) 、 三(三甲基硅基)硅烷 、 二甲基二碳酸盐 作用下， 以 乙腈 为溶剂， 反应 6.0h， 以80%的产率得到2,3-二氢苯并呋喃-5-甲醛
  参考文献：
  名称：

  通过光氧化还原催化与氢硅烷选择性地将羧酸还原为醛

  摘要：

  通过可见光光氧化还原催化可将羧酸与氢硅烷直接还原为醛。单电子转移步骤和氢原子转移步骤的结合提供了一种新颖且方便的方法，用于将羧酸选择性还原为醛。该方法还具有温和的条件，高收率，广泛的底物范围和良好的官能团耐受性，例如炔烃基，酯基，酮基，酰胺基和胺基。

  DOI：

  10.1039/c7cc05570f
• 作为产物：
  描述：

  2,3-二氢苯并呋喃 在 sodium hypochlorite 、 水 作用下， 以 二氯甲烷 为溶剂， 反应 13.5h， 生成 2,3-二氢苯并呋喃-5-甲酸
  参考文献：
  名称：

  大环磺酰胺类化合物及其制备方法和医药用途

  摘要：

  本发明公开了一种大环磺酰胺类化合物及其制备方法和医药用途，该大环磺酰胺类化合物其具体结构如式(I)所示。本发明的大环磺酰胺类化合物或其药学上可接受的盐、互变异构体、内消旋体、外消旋体、立体异构体、代谢产物、代谢前体、前药或溶剂化物对ATP‑柠檬酸裂解酶(ACLY)具有明显的抑制作用，同时具有很好的口服生物利用度等药代动力学性质和非常好的安全性，因而可应用于制备具有ACLY抑制活性的抑制剂，同时用于制备预防或治疗ACLY介导的疾病的药物。

  公开号：

  CN115677616A

文献信息

• [EN] ARYL-1,3-AZOLE DERIVATIVES AND METHODS FOR INHIBITING HEPARNASE ACTIVITY<br/>[FR] DERIVES D'ARYL-1,3-AZOLE ET PROCEDES PERMETTANT D'INHIBER L'ACTIVITE DE L'HEPARANASE
  申请人：IMCLONE SYSTEMS INC

  公开号：WO2005030206A1

  公开（公告）日：2005-04-07

  The present invention encompasses heparanase inhibitors, particularly to certain 2-substituted heteroaryl-fused and aryl-fused carbazole derivatives that inhibit heparanase, pharmaceutical compositions that contain the compounds, methods for making the compounds, and methods of treating heparanase-dependent diseases and conditions in mammals by administering a therapeutically effective amount of the compounds to the mammals.

  本发明涵盖了抑制肝素酶的抑制剂，特别是特定的2-取代杂芳基融合和芳基融合的咔唑衍生物，这些衍生物抑制肝素酶，包含这些化合物的药物组合物，制备这些化合物的方法，以及通过向哺乳动物施用这些化合物的治疗有效量来治疗依赖肝素酶的疾病和病况的方法。
• Azabicyclic compounds for the treatment of disease
  申请人：——

  公开号：US20030232853A1

  公开（公告）日：2003-12-18

  The invention provides compounds of Formula I: 1 wherein Azabicyclo is 2 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful in pharmaceuticals in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： 其中Azabicyclo是 这些化合物可以是药用盐或组合物的形式，可以是纯对映体形式或混合物，对已知涉及α7的药物具有用处。
• Triazole derivatives
  申请人：Hoffmann-La Roche Inc.

  公开号：US06265426B1

  公开（公告）日：2001-07-24

  The present invention relates to triazole and imidazole derivatives of formula I and to their pharmaceutically acceptable acid addition salts. These compounds are NMDA receptor subtype blockers and are useful for the treatment of diseases related to the NMDA receptor.

  本发明涉及式I的三唑和咪唑衍生物及其药用可接受的酸盐。这些化合物是NMDA受体亚型阻滞剂，对治疗与NMDA受体相关的疾病有用。
• 苯并五元氧杂环-苯并咪唑盐类化合物及其合成方法与应用
  申请人：云南大学

  公开号：CN110357866A

  公开（公告）日：2019-10-22

  本发明公开了苯并五元氧杂环‑苯并咪唑盐类化合物及其合成方法与应用，属于药物化学技术领域。本发明苯并五元氧杂环‑苯并咪唑盐类化合物的结构式为其中，当X＝O，Y＝CH2时，R1、R2＝H，R3＝2‑萘甲酰甲基，R1＝CH3，R2＝H，R3＝2‑萘甲酰甲基，R1＝H，R2＝CH3，R3＝2‑萘甲酰甲基，4‑溴苄基，2‑萘甲基，4‑甲基苄基，2‑溴苄基；当X＝CH2，Y＝C═O时，R1、R2＝H，R3＝2‑萘甲酰甲基，R1＝CH3，R2＝H，R3＝2‑萘甲酰甲基，R1＝H，R2＝CH3，R3＝2‑萘甲酰甲基，2‑溴苄基；当X＝CH2，Y＝CH2时，R1＝H，R2＝CH3，R3＝2‑萘甲酰甲基，2‑溴苄基。本发明化合物与至少一种药物上可接受的赋型剂、稀释剂或载体制得的药物可用于肿瘤癌症。
• Spectral Characterization and Vibrational Assignments of Ethyl 4-(3-(2,3-Dihydrobenzofuran-5-Carboxamido)Phenyl) -6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5- Carboxylate by Ab Initio Density Functional Method
  作者：C. Adaikalaraj、S. Manivarman、S. Subash chandra bose

  DOI：10.13005/ojc/330216

  日期：2017.4.28

  In the present investigation, then novel compound ethyl 4-(3-(2,3-dihydrobenzofuran-5carboxamido)phenyl-1,2,3,4-tetrahydro-6-methyl-2-oxopyrimidine-5-carboxylate(DFOC) were synthesized .The synthesized compound have been characterized by using UV-visible, FT-IR, FT-Raman,1H-NMR and C13NMR spectral studies. The harmonic vibrational frequencies, optimized molecular geometry have been carried out with the help of B3LYP density functional theory (DFT) method. The stability of the molecule was analyzed by means natural bond orbital analysis and delocalized π-π* interactions. Moreover, the frontier molecular orbital analysis, molecular electrostatic potential surface and several thermodynamic properties of DFOC were investigated using DFT calculations.

  在本次研究中，合成了新型化合物乙基 4-(3-(2,3-二氢苯并呋喃-5-甲酰胺基)苯基)-1,2,3,4-四氢-6-甲基-2-氧代嘧啶-5-羧酸酯(DFOC)。通过紫外-可见光谱、傅里叶变换红外光谱、傅里叶变换拉曼光谱、1H-核磁共振和 C13-核磁共振光谱研究对合成的化合物进行了表征。借助 B3LYP 密度泛函理论(DFT)方法，进行了谐振振动频率和优化分子几何结构的计算。通过自然键轨道分析和离域π-π*相互作用分析了分子的稳定性。此外，利用 DFT 计算研究了 DFOC 的前沿分子轨道分析、分子静电势面和几种热力学性质。