4-甲酰基-联苯-2-羧酸 | 112804-58-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-甲酰基-联苯-2-羧酸
• 中文别名: 4'-甲酰基联苯-2-羧酸；4'-甲酰基联苯-2-甲酸；4`-甲酰基联苯-2-甲酸
• 英文名称: 4'-formyl-[1,1'-biphenyl]-2-carboxylic acid
• 英文别名: 4'-Formylbiphenyl-2-carboxylic acid；2-(4-formylphenyl)benzoic acid
• CAS: 112804-58-7
• 化学式: C₁₄H₁₀O₃
• 分子量: 226.232
• InChiKey: VOHABWOWKDXZIM-UHFFFAOYSA-N

物化性质

• 熔点：
  167 °C
• 沸点：
  407.4±28.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 储存条件：
  室温且干燥

SDS

Name:	4 -Formyl[1 1 -biphenyl]-2-carboxylic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	112804-58-7

Section 1 - Chemical Product MSDS Name:4 -Formyl[1 1 -biphenyl]-2-carboxylic acid Material Safety Data Sheet
Synonym:None Known

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
112804-58-7	4'-Formyl[1,1'-biphenyl]-2-carboxylic	97+	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38 42

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin. May cause sensitization by inhalation.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. Harmful if inhaled. May cause respiratory sensitization.
Chronic:
No information found.

---

Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 112804-58-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 167-168 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: C14H10O3
Molecular Weight: 226.23

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 112804-58-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4'-Formyl[1,1'-biphenyl]-2-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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
R 42 May cause sensitization by inhalation.
Safety Phrases:
S 22 Do not breathe dust.
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 112804-58-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 112804-58-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 112804-58-7 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：

  4-甲酰基-联苯-2-羧酸 在 dipotassium peroxodisulfate 、 氧气 、 silver nitrate 作用下， 以 水 、 乙腈 为溶剂， 以53%的产率得到6-oxo-6H-benzo[c]chromene-3-carbaldehyde
  参考文献：
  名称：

  芳烃的通用和实用的羧基定向远程 C?H 氧化反应

  摘要：

  已经开发了两种用于远程芳族 C  H 氧化反应的方法。方法 1，即 Cu 催化的氧化反应，对于将电子中性和富电子的联芳基羧酸环化为 3,4-苯香豆素非常有效。方法 2，K 2 S 2 O 8介导的氧化反应，对于具有给电子和吸电子基团的底物的环化更为通用和实用（见方案）。

  DOI：

  10.1002/chem.201303511
• 作为产物：
  描述：

  4-甲酰基-[1,1-联苯]-2-羧酸甲酯 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 4-甲酰基-联苯-2-羧酸
  参考文献：
  名称：

  芳烃的通用和实用的羧基定向远程 C?H 氧化反应

  摘要：

  已经开发了两种用于远程芳族 C  H 氧化反应的方法。方法 1，即 Cu 催化的氧化反应，对于将电子中性和富电子的联芳基羧酸环化为 3,4-苯香豆素非常有效。方法 2，K 2 S 2 O 8介导的氧化反应，对于具有给电子和吸电子基团的底物的环化更为通用和实用（见方案）。

  DOI：

  10.1002/chem.201303511

文献信息

• Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3931 - 3933
  作者：Cramer, Richard D.、Poss, Michael A.、Hermsmeier, Mark A.、Caulfield, Thomas J.、Kowala, Mark C.、Valentine, Maria T.

  DOI：——

  日期：——
• Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
  作者：Richard D. Cramer、Michael A. Poss、Mark A. Hermsmeier、Thomas J. Caulfield、Mark C. Kowala、Maria T. Valentine

  DOI：10.1021/jm990159q

  日期：1999.9.1

  The principle of bioisosterism-similarly shaped molecules are more likely to share biological properties than are other molecules-has long helped to guide drug discovery. An algorithmic implementation of this principle, based on shape comparisons of a single rule-generated "topomer" conformation per molecule, had been found to be the descriptor most consistently predictive of similar biological properties, in retrospective studies, and also to be well-suited for searching large (>10(12)) "virtual libraries" of potential reaction products. Therefore a prospective trial of this shape similarity searching method was carried out, with synthesis of 425 compounds and testing of them for inhibition of binding of angiotensin II (A-II). The 63 compounds that were identified by shape searching as most similar to any of four query structures included all of the seven compounds found to be highly active, with none of the other 362 structures being highly active (p < 0.001). Additional consistent relations (p < 0.05) were found, among all 425 compounds, between the degree of shape similarity to the nearest query structure and the frequency of various levels of observed activity. Known "SAR" (rules specifying structural features required for A-II antagonism) were also regenerated within the biological data for the 63 shape similar structures.
• Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3925 - 3930
  作者：Cramer, Richard D.、Poss, Michael A.、Hermsmeier, Mark A.、Caulfield, Thomas J.、Kowala, Mark C.、Valentine, Maria T.

  DOI：——

  日期：——
• US5177097A
  申请人：——

  公开号：US5177097A

  公开（公告）日：1993-01-05
• General and Practical Carboxyl-Group-Directed Remote CH Oxygenation Reactions of Arenes
  作者：Yang Wang、Anton V. Gulevich、Vladimir Gevorgyan

  DOI：10.1002/chem.201303511

  日期：2013.11.18

  Two methods for remote aromatic CH oxygenation reactions, have been developed. Method 1, the Cu‐catalyzed oxygenation reaction, is highly efficient for cyclization of electron‐neutral and electron‐rich biaryl carboxylic acids into 3,4‐benzocoumarins. Method 2, the K2S2O8‐mediated oxygenation reaction, is more general and practical for cyclization of substrates with electron‐donating and ‐withdrawing

  已经开发了两种用于远程芳族 C  H 氧化反应的方法。方法 1，即 Cu 催化的氧化反应，对于将电子中性和富电子的联芳基羧酸环化为 3,4-苯香豆素非常有效。方法 2，K 2 S 2 O 8介导的氧化反应，对于具有给电子和吸电子基团的底物的环化更为通用和实用（见方案）。