3-氟-4-三氟甲基苯甲醛 | 204339-72-0

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 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-氟-4-三氟甲基苯甲醛
• 中文别名: 3-氟-4-(三氟甲基)苯甲醛
• 英文名称: 3-fluoro-4-trifluoromethyl-benzaldehyde
• 英文别名: 3-Fluoro-4-(trifluoromethyl)benzaldehyde
• CAS: 204339-72-0
• 化学式: C₈H₄F₄O
• 分子量: 192.113
• InChiKey: ZVIQXFUBNNGOJY-UHFFFAOYSA-N

物化性质

• 沸点：
  199℃
• 密度：
  1.383
• 闪点：
  73°C
• 稳定性/保质期：

  避氧化物和空气

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2913000090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  保存方法：密闭存放于阴凉、通风干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Fluoro-4-(trifluoromethyl)benzaldehyde
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.
3-Fluoro-4-(trifluoromethyl)benzaldehyde
Ingredient name:
CAS number: 204339-72-0

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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, refrigerated.

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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: C8H4F4O
Molecular weight: 192.1

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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-氟-4-三氟甲基苯甲醛 在 锂硼氢 、 三甲基氯硅烷 、 sodium carbonate 、 sodium hydroxide 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 72.5h， 生成 [2-(3-fluoro-4-trifluoromethyl-phenyl)-ethyl]-carbamic acid ethyl ester
  参考文献：
  名称：

  17a-HYDROXYLASE/C17,20-LYASE INHIBITORS

  摘要：

  本发明提供了式（I）的化合物或其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、A和n如本文所定义。还提供了式（I）化合物的氘代衍生物。

  公开号：

  US20140045872A1

文献信息

• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• Indol-3-yl derivatives
  申请人：——

  公开号：US20040138284A1

  公开（公告）日：2004-07-15

  Indol-3-yl derivatives of the general formula I 1 in which A, B, X, R 1 , R 2 , R 3 , R 4 , R 5 , n and m are as defined in Patent Claim 1, and their physiologically acceptable salts or solvates are integrin inhibitors and can be employed for combating thromboses, cardiac infarction, coronary heart diseases, arteriosclerosis, inflammations, tumours, osteoporosis, rheumatic arthritis, macular degenerative disease, diabetic retinopathy, infections and restenosis after angioplasty or in pathological processes maintained or propagated by angiogenesis.

  通用公式I的Indol-3-基衍生物 其中A、B、X、R1、R2、R3、R4、R5、n和m的定义如专利权要求书中所定义 1， 及其生理上可接受的盐或溶剂是整合素抑制剂，可用于对抗血栓形成、心肌梗死、冠心病、动脉硬化、炎症、肿瘤、骨质疏松症、风湿性关节炎、黄斑变性疾病、糖尿病视网膜病变、感染以及血管成形术后的再狭窄或由血管生成维持或传播的病理过程。
• Design, Synthesis, and Structure−Activity Relationship Exploration of 1-Substituted 4-Aroyl-3-hydroxy-5-phenyl-1<i>H</i>-pyrrol-2(5<i>H</i>)-one Analogues as Inhibitors of the Annexin A2−S100A10 Protein Interaction
  作者：Tummala R. K. Reddy、Chan Li、Xiaoxia Guo、Helene K. Myrvang、Peter M. Fischer、Lodewijk V. Dekker

  DOI：10.1021/jm101212e

  日期：2011.4.14

  starting point for structure−activity studies. These confirmed the hypothetical binding mode from the virtual screen for this series of molecules. Selected compounds disrupted the physiological complex of annexin A2 and S100A10, both in a broken cell preparation and inside MDA-MB-231 breast cancer cells. Thus, this class of compounds has promising properties as inhibitors of the interaction between annexin

  S100 蛋白质是小衔接子，通过直接蛋白质相互作用调节伙伴蛋白质的活性。在这里，我们描述了 S100A10 和膜联蛋白 A2 之间相互作用的第一个小分子阻断剂。分子对接产生候选阻断剂，针对膜联蛋白 A2 肽与 S100A10 的结合竞争进行筛选。一些抑制性簇被鉴定为一些含有在较低微摩尔范围内效力的化合物。我们选择了3-羟基-1-(2-羟丙基)-5-(4-异丙基苯基)-4-(4-甲基苯甲酰基) -1H-吡咯-2( 5H )-one( 1a) 作为结构-活性研究的起点。这些证实了这一系列分子的虚拟屏幕的假设结合模式。选定的化合物破坏了膜联蛋白 A2 和 S100A10 的生理复合物，无论是在破碎的细胞制剂中还是在 MDA-MB-231 乳腺癌细胞内。因此，这类化合物作为膜联蛋白 A2 和 S100A10 之间相互作用的抑制剂具有有希望的特性，并且可能有助于阐明这种蛋白质相互作用的细胞功能。
• NOVEL SUBSTITUTED OCTAHYDROCYCLOPENTA[C]PYRROL-4-AMINES AS CALCIUM CHANNEL BLOCKERS
  申请人：Stewart Andrew O.

  公开号：US20100130558A1

  公开（公告）日：2010-05-27

  The present application relates to calcium channel inhibitors containing compounds of formula (I) wherein L 1 , L 2 , R 1 , R 2 , and R 3 are as defined in the specification. The present application also relates to compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本申请涉及含有式（I）化合物的钙通道抑制剂，其中L1、L2、R1、R2和R3如规范中所定义。本申请还涉及包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• [EN] N-(ARYLALKYL)-N'-PYRAZOLYL-UREA, THIOUREA, GUANIDINE AND CYANOGUANIDINE COMPOUNDS AS TRKA KINASE INHIBITORS<br/>[FR] COMPOSÉS DE N-(ARYLALKYLE)-N'-PYRAZOLYLE-URÉE, DE THIOURÉE, DE GUANIDINE ET DE CYANOGUANIDINE EN TANT QU'INHIBITEURS DE LA KINASE TRKA
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2014078331A1

  公开（公告）日：2014-05-22

  Compounds of Formula I or stereoisomers, tautomers, or pharmaceutically acceptable salts, solvates or prodrugs thereof, wherein Ring A, Ring C, X, Ra, Rb, Rc, Rd and n are as defined herein, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation/inflammatory diseases, neurodegenerative diseases, certain infectious diseases, Sjogren's syndrome, endometriosis, diabetic peripheral neuropathy, prostatitis or pelvic pain syndrome.

  公式I的化合物或立体异构体、互变异构体、或药用可接受的盐、溶剂化物或前药，其中环A、环C、X、Ra、Rb、Rc、Rd和n如本文所述定义，是TrkA激酶的抑制剂，可用于治疗可以用TrkA激酶抑制剂治疗的疾病，如疼痛、癌症、炎症/炎症性疾病、神经退行性疾病、某些传染病、舍格伦综合症、子宫内膜异位症、糖尿病周围神经病变、前列腺炎或骨盆疼痛综合征。