3-甲氧基-5-(三氟甲基)苯甲醛 | 56723-86-5

• 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-甲氧基-5-(三氟甲基)苯甲醛
• 英文名称: 3-methoxy-5-(trifluoromethyl)benzaldehyde
• CAS: 56723-86-5
• 化学式: C₉H₇F₃O₂
• mdl: MFCD08458144
• 分子量: 204.149
• InChiKey: GAHAVZIKRCECQH-UHFFFAOYSA-N

物化性质

• 沸点：
  231.2±40.0 °C(Predicted)
• 密度：
  1.287±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2913000090
• 储存条件：
  2-8℃，干燥保存

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Methoxy-5-(trifluoromethyl)benzaldehyde
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
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Methoxy-5-(trifluoromethyl)benzaldehyde
CAS number: 56723-86-5

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Section 4. 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.

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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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H7F3O2
Molecular weight: 204.1

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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, hydrogen fluoride.

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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-甲氧基-5-(三氟甲基)苯甲醛 在 哌啶 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 14.0h， 生成 (E)-1-acetyl-6-chloro-3-(3-methoxy-5-(trifluoromethyl)benzylidene)indol-2-one
  参考文献：
  名称：

  一种基于环烯醚萜苷元的螺环吲哚酮类化合物的制备方法及用途

  摘要：

  本发明公开了一种基于天然环烯醚萜苷元的螺环吲哚酮类化合物的制备方法和用途，属于药物合成领域。本发明首次通过天然环烯醚萜苷元、氨基丙二酸二乙酯和亚苄基吲哚酮在BINOLs磷酸催化下合成螺环吲哚酮类化合物，其结构如式Ⅰ、式Ⅱ所示。本发明的制备方法具有简单易操作的特点，通过一步或几步有限的反应即可实现，不存在高温高压和强酸强碱的极端反应，反应原料简单易得，并对其进行了体外肿瘤活性测试及机制研究。本发明的化合物对肿瘤细胞具有较强的抑制作用，可作为抗肿瘤药物的先导化合物。

  公开号：

  CN114057755B
• 作为产物：
  描述：

  3-甲氧基-5-三氟甲基苯甲腈 在 platinum(IV) oxide 甲酸 作用下， 以 水 为溶剂， 反应 0.5h， 生成 3-甲氧基-5-(三氟甲基)苯甲醛
  参考文献：
  名称：

  [EN] CETP INHIBITORS
  [FR] INHIBITEURS DE CETP

  摘要：

  公式（I）的化合物，包括这些化合物的药用可接受盐，是CETP抑制剂，可用于提高HDL-胆固醇，降低LDL-胆固醇，并用于治疗或预防动脉粥样硬化。在公式1的化合物中，A1和A2分别是芳香环，5-6成员杂环，芳香环与杂环融合，苯环与杂环融合或环烷基环。

  公开号：

  WO2005100298A1

文献信息

• 2-Amino-3-(3'-hydroxy-phenyl)-propanols and salts thereof
  申请人：Boehringer Ingelheim GmbH

  公开号：US04058642A1

  公开（公告）日：1977-11-15

  Compounds of the formula ##STR1## wherein R.sub.1 is hydrogen, chlorine, hydroxyl, trifluoromethyl, methyl or methoxy, and R.sub.2 is hydrogen, alkyl of 1 to 2 carbon atoms or benzyl; And non-toxic, pharmacologically acceptable acid addition salts thereof; the compounds as well as the salts are useful as hypertensives.

  式为##STR1##的化合物，其中R.sub.1是氢、氯、羟基、三氟甲基、甲基或甲氧基，R.sub.2是氢、1至2个碳原子的烷基或苄基；以及其非毒性、药理学可接受的酸盐；这些化合物及盐可用作降压药。
• COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR
  申请人：Ibrahim Prabha N.

  公开号：US20090286782A1

  公开（公告）日：2009-11-19

  Compounds and salts thereof, formulations thereof, conjugates thereof, derivatives thereof, forms thereof and uses thereof are described. In certain aspects and embodiments, the described compounds or salts thereof, formulations thereof, conjugates thereof, derivatives thereof, forms thereof are active on at least one of Fms protein kinase or Kit protein kinase. Also described are methods of use thereof to treat diseases and conditions, including diseases and conditions associated with activity of Fms protein kinases and/or Kit protein kinases, including rheumatoid arthritis, osteoarthritis, osteoporosis, peri-prosthetic osteolysis, systemic sclerosis, demyelinating disorders, multiple sclerosis, Charcot Marie Tooth syndrome, amyotrophic lateral sclerosis, Alzheimer's disease, Parkinson's disease, ulcerative colitis, Crohn's disease, immune thrombocytopenic purpura, myelopreparation for autologous transplantation, transplant rejection, nephritis, nephropathy, type I diabetes, acute pain, inflammatory pain, neuropathic pain, breast cancer, prostate cancer, pancreatic cancer, lung cancer, ovarian cancer, gliomas, glioblastomas, neurofibromatosis, osteolytic bone metastases, and giant cell tumors.

  描述了化合物及其盐，配方，共轭物，衍生物，形式和用途。在某些方面和实施例中，所述的化合物或其盐，配方，共轭物，衍生物，形式对Fms蛋白激酶或Kit蛋白激酶至少有一种活性。还描述了使用这些方法来治疗疾病和症状，包括与Fms蛋白激酶和/或Kit蛋白激酶活性相关的疾病和症状，包括类风湿关节炎，骨关节炎，骨质疏松症，周围假体周围骨溶解，系统性硬化症，脱髓鞘疾病，多发性硬化症，沙科特-玛丽-屈特综合症，肌萎缩侧索硬化症，阿尔茨海默病，帕金森病，溃疡性结肠炎，克罗恩病，免疫性血小板减少性紫癜，自体移植的骨髓准备，移植排斥反应，肾炎，肾病，I型糖尿病，急性疼痛，炎症性疼痛，神经病性疼痛，乳腺癌，前列腺癌，胰腺癌，肺癌，卵巢癌，神经胶质瘤，胶质母细胞瘤，神经纤维瘤病，骨转移性溶骨病和巨细胞瘤。
• Cetp Inhibitors
  申请人：Ali Amjad

  公开号：US20070225365A1

  公开（公告）日：2007-09-27

  Compounds of Formula I, including pharmaceutically acceptable salts of the compounds, are CETP inhibitors, and are useful for raising HDL-cholesterol, reducing LDL-cholesterol, and for treating or preventing atherosclerosis. In the compounds of Formula 1, A 1 and A 2 are each an aromatic ring, a 5-6-membered heterocyclic ring, an aromatic ring fused to a heterocyclic ring, a phenyl ring fused to a heterocyclic ring, or a cycloalkyl ring.

  公式I的化合物，包括化合物的药物可接受盐，是CETP抑制剂，可用于提高HDL-胆固醇，降低LDL-胆固醇，并用于治疗或预防动脉硬化。在公式1的化合物中，A1和A2分别是芳香环，5-6成员杂环环，芳香环与杂环环融合，苯环与杂环环融合或环状烷基。
• CETP inhibitors
  申请人：Merck Sharp & Dohme Corp.

  公开号：US07737295B2

  公开（公告）日：2010-06-15

  Compounds of Formula I, including pharmaceutically acceptable salts of the compounds, are CETP inhibitors, and are useful for raising HDL-cholesterol, reducing LDL-cholesterol, and for treating or preventing atherosclerosis. In the compounds of Formula 1, A1 and A2 are each an aromatic ring, a 5-6-membered heterocyclic ring, an aromatic ring fused to a heterocyclic ring, a phenyl ring fused to a heterocyclic ring, or a cycloalkyl ring.

  公式I的化合物，包括该化合物的药学上可接受的盐，是CETP抑制剂，可用于提高HDL胆固醇，降低LDL胆固醇，并用于治疗或预防动脉粥样硬化。在公式1的化合物中，A1和A2分别是芳香环，5-6元杂环环，芳香环与杂环环融合，苯环与杂环环融合或环状烷基环。
• CETP INHIBITORS
  申请人：Ali Amjad

  公开号：US20100249024A1

  公开（公告）日：2010-09-30

  Compounds of Formula I, including pharmaceutically acceptable salts of the compounds, are CETP inhibitors, and are useful for raising HDL-cholesterol, reducing LDL-cholesterol, and for treating or preventing atherosclerosis. In the compounds of Formula 1, A 1 and A2 are each an aromatic ring, a 5-6-membered heterocyclic ring, an aromatic ring fused to a heterocyclic ring, a phenyl ring fused to a heterocyclic ring, or a cycloalkyl ring.

  公式I的化合物，包括该化合物的药用可接受盐，是CETP抑制剂，可用于提高高密度脂蛋白胆固醇，降低低密度脂蛋白胆固醇，并用于治疗或预防动脉硬化。在公式I的化合物中，A1和A2分别是芳香环、5-6元杂环、芳香环与杂环融合、苯环与杂环融合或环状烷基环。