3’-甲基联苯-4-甲酸 | 5728-33-6

• 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: 3’-甲基联苯-4-甲酸
• 中文别名: 3'-甲基联苯-4-羧酸
• 英文名称: 3'‐methyl‐(1,1'‐biphenyl)‐4‐carboxylic acid
• 英文别名: 3′-methylbiphenyl-4-carboxylic acid；3'-methylbiphenyl-4-carboxylic acid；4-(3-tolyl)benzoic acid；4-(m-tolyl)benzoic acid；3'-methyl-biphenyl-4-carboxylic acid；3'-Methyl-biphenyl-4-carbonsaeure；4-(3-Methylphenyl)benzoic acid
• CAS: 5728-33-6
• 化学式: C₁₄H₁₂O₂
• 分子量: 212.248
• InChiKey: CVFLWXCNPWFJEH-UHFFFAOYSA-N

物化性质

• 熔点：
  188-189 °C
• 沸点：
  375.7±21.0 °C(Predicted)
• 密度：
  1.156

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-(3-Methylphenyl)benzoic acid
Product Name:
Synonyms:

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Section 2. 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
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
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

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Section 3. Composition/information on ingredients.
4-(3-Methylphenyl)benzoic acid
Ingredient name:
CAS number: 5728-33-6

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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Section 5. 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.

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Section 6. 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.

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Section 7. 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.

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Section 8. 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.

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Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H12O2
Molecular weight: 212.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. 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.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. 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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3’-甲基联苯-4-甲酸 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 1.0h， 以88%的产率得到(3-甲基-[1,1-联苯]-4-基)甲醇
  参考文献：
  名称：

  [EN] CARBAMATE DERIVATIVES OF LACTAM BASED N-ACYLETHANOLAMINE ACID AMIDASE (NAAA) INHIBITORS
  [FR] DÉRIVÉS DE CARBAMATE D'INHIBITEURS D'AMIDASE ACIDE DE N-ACYLÉTHANOLAMINE (NAAA) À BASE DE LACTAME

  摘要：

  公开号：

  WO2014144836A3
• 作为产物：
  描述：

  ethyl 3'-methylbiphenyl-4-carboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以99.7%的产率得到3’-甲基联苯-4-甲酸
  参考文献：
  名称：

  Biphenyl vasopressin agonists

  摘要：

  化合物的分子式（I）或（II）：其中：Y是从NR或—（CH2）n选择的基团；其中R是氢或（C1-C6）低碳烷基，n为1；2代表：（1）一个苯环，可选地取代一个或两个取代基，独立地选自包括氢，（C1-C6）低碳烷基，卤素，氰基，CF3，羟基，（C1-C6）低烷氧基，（C1-C6）低烷氧羰基，羧基，—CONH2，—CONH（C1-C6）低碳烷基，—CON（C1-C6）低碳烷基2的基团；或（2）含有一个氮原子的6成员芳香（不饱和）杂环环，可选地取代为（C1-C6）低碳烷基，卤素或（C1-C6）低烷氧基；3代表：（1）一个苯环，可选地取代一个或两个取代基，独立地选自包括氢，（C1-C6）低碳烷基，卤素，氰基，CF3，羟基，（C1-C6）低烷氧基，或（C1-C6）低烷氧羰基，羧基，—CONH2，—CONH（C1-C6）低碳烷基，—CON（C1-C6）低碳烷基2的基团；或（2）含有一个氮原子的5成员芳香（不饱和）杂环环，可选地取代为（C1-C6）低碳烷基，（C1-C6）低烷氧基，或卤素；或（3）含有一个氮原子的6成员芳香（不饱和）杂环环，可选地取代为（C1-C6）低碳烷基，卤素，或（C1-C6）低烷氧基；4代表含有一个硫原子的5成员芳香（不饱和）杂环环，可选地取代为（C1-C6）低碳烷基，卤素，或（C1-C6）低烷氧基；R1是公式5的基团，R2、R3、R7、R8和R9独立地选自氢，（C1-C3）低碳烷基，OCH3，卤素，CF3，—SCH3，OCF3，SCF3，或CN的基团；或其药学上可接受的盐或前药形式。

  公开号：

  US20030018024A1

文献信息

• Combating fluconazole-resistant fungi with novel β-azole-phenylacetone derivatives
  作者：Liyu Zhao、Nannan Sun、Linfeng Tian、Yin Sun、Yixuan Chen、Xinran Wang、Shizhen Zhao、Xin Su、Dongmei Zhao、Maosheng Cheng

  DOI：10.1016/j.ejmech.2019.111689

  日期：2019.12

  excellent antifungal activities against five pathogenic strains with MIC values in the range of 0.03-1 μg/mL. Compounds with R1 = 3-F substituted and 15o and 15ae exhibited moderate antifungal activities against fluconazole-resistant strains 17# and CaR with MIC values in the range of 1-8 μg/mL. Compounds with R1 = H or 2-F (such as 15a, 15o, 15p) displayed moderate to good antifungal activity against

  设计并合成了一系列具有新颖结构的β-唑-苯丙酮衍生物，以抵抗易感真菌感染和耐药真菌感染的增加。评估了合成化合物对五种敏感菌株和五种耐氟康唑的菌株的抗真菌活性。抗真菌活性测试表明，大多数化合物对5种病原菌株均表现出优异的抗真菌活性，其MIC值在0.03-1μg/ mL的范围内。R1 = 3-F取代且15o和15ae的化合物对MIC范围为1-8μg/ mL的耐氟康唑耐药菌株17＃和CaR表现出中等的抗真菌活性。R1 = H或2-F（例如15a，15o，15p）的化合物对耐氟康唑的菌株632具有中等至良好的抗真菌活性，901和904的MIC值在0.125-4μg/ mL的范围内。值得注意的是，15o和15ae对五种敏感菌株和五种对氟康唑耐药的菌株均表现出抗真菌活性。初步的机理研究表明，化合物15ae的有效抗真菌活性源于对白色念珠菌CYP51的抑制作用。化合物15o，15z和15ae对哺乳动物A549细胞几乎无毒。
• A Linker for the Solid-Phase Synthesis of Hydroxamic Acids and Identification of HDAC6 Inhibitors
  作者：Claus G. Bang、Jakob F. Jensen、Emil O’Hanlon Cohrt、Lasse B. Olsen、Saba G. Siyum、Kim T. Mortensen、Tine Skovgaard、Jens Berthelsen、Liang Yang、Michael Givskov、Katrine Qvortrup、Thomas E. Nielsen

  DOI：10.1021/acscombsci.7b00068

  日期：2017.10.9

  readily available and nonintegral hydroxylamine linkers for the routine solid-phase synthesis of hydroxamic acids. The developed protocols enable the efficient synthesis and release of a wide range of hydroxamic acids from various resins, relying on high control and flexibility with respect to reagents and synthetic processes. A trityl-based hydroxylamine linker was used to synthesize a library of peptide

  我们在此提出了广泛有用的，容易获得的和非整体的羟胺连接基，用于羟肟酸的常规固相合成。所开发的方案能够有效地从各种树脂合成和释放各种异羟肟酸，这取决于试剂和合成方法的高度控制和灵活性。基于三苯甲基的羟胺接头用于合成肽异羟肟酸的文库。使用基于化学发光的测定法检查了化合物对7种HDAC酶亚型的抑制作用。
• The synthesis of some substituted biphenyl-4-carboxylic acids, 4-biphenylylacetic acids, and 4-aminobiphenyls
  作者：D. J. Byron、G. W. Gray、R. C. Wilson

  DOI：10.1039/j39660000840

  日期：——

  The synthesis of a range of substituted biphenyl-4-carboxylic acids and 4-aminobiphenyls is described. Preparations are included for the parent biphenyl-4-carboxylic acid, and for 4-biphenylylacetic acid and three substituted 4-biphenylylacetic acids.

  描述了一系列取代的联苯-4-羧酸和4-氨基联苯的合成。包括母体联苯-4-羧酸，4-联苯基乙酸和三种取代的4-联苯基乙酸的制剂。
• PIPERIDIN-4-YL-AZETIDINE DIAMIDES AS MONOACYLGLYCEROL LIPASE INHIBITORS
  申请人：Connolly Peter J.

  公开号：US20130102584A1

  公开（公告）日：2013-04-25

  Disclosed are compounds, compositions and methods for treating various diseases, syndromes, conditions and disorders, including pain. Such compounds, and enantiomers, diastereomers, and pharmaceutically acceptable salts thereof, are represented by Formula (I) as follows: wherein Y, Z, and R are defined herein.

  揭示了用于治疗各种疾病、综合症、症状和障碍的化合物、组合物和方法，包括疼痛。这些化合物及其对映体、二对映体和其药用可接受盐如下所示： 其中Y、Z和R在此处定义。
• AMINO-PYRROLIDINE-AZETIDINE DIAMIDES AS MONOACYLGLYCEROL LIPASE INHIBITORS
  申请人：Zhang Yue-Mei

  公开号：US20120101081A1

  公开（公告）日：2012-04-26

  Disclosed are compounds, compositions and methods for treating various diseases, syndromes, conditions and disorders, including pain. Such compounds, and enantiomers, diastereomers, and pharmaceutically acceptable salts thereof, are represented by Formula (I) as follows: wherein Y, Z, and R 1 , and R 2 are defined herein.

  揭示了用于治疗各种疾病、综合症、症状和紊乱的化合物、组合物和方法，包括疼痛。这些化合物及其对映体、顺反异构体和药用盐由以下式(I)所代表：其中Y、Z、R1和R2在此处定义。