3-(二氟甲氧)苯甲醛 | 85684-61-3

• 物质功能分类: 有机原料 - 醛类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-(二氟甲氧)苯甲醛
• 中文别名: 3-二氟甲氧基苯甲醛；间二氟甲氧基苯甲醛；3-(2-氟甲基)苯甲醛；3-(二氟甲氧基)苯甲醛
• 英文名称: 3-(difluoromethoxy)-benzaldehyde
• 英文别名: 3-(Difluoromethoxy)benzaldehyde
• CAS: 85684-61-3
• 化学式: C₈H₆F₂O₂
• mdl: MFCD00236222
• 分子量: 172.131
• InChiKey: HFIUSWPRDIPIPN-UHFFFAOYSA-N

物化性质

• 沸点：
  80-90°C/0.3mm
• 密度：
  1.300
• 闪点：
  107 °C
• 稳定性/保质期：
  按规定使用和贮存的不会分解，应避免接触氧化物和空气。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  4

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,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  在干燥、阴凉且密闭的环境中，并建议置于惰性气体中保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-(Difluoromethoxy)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-(Difluoromethoxy)benzaldehyde
Ingredient name:
CAS number: 85684-61-3

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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: C8H6F2O2
Molecular weight: 172.1

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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-(二氟甲氧)苯甲醛 在 正丁基锂 、 硝酸铵 、 copper diacetate 、 溶剂黄146 、 [双(三氟乙酰氧基)碘]苯 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 2.67h， 生成 1-(3-(difluoromethoxy)phenyl)-2-(3,5-difluorophenyl)ethane-1,2-dione
  参考文献：
  名称：

  [EN] HYDANTOINS THAT MODULATE BACE-MEDIATED APP PROCESSING
  [FR] HYDANTOÏNE MODULANT LE TRAITEMENT D'APP MÉDIÉ PAR BACE

  摘要：

  在某些实施例中，本文提供了一些有效抑制BACE对APP活性的咪唑烷酮化合物。在没有受限于特定理论的情况下，据信此处识别的咪唑烷酮的活性似乎与结合到BACE和/或APP有关，特别是当这些基团形成BACE/APP复合物时。因此，据信本文描述的化合物代表了一类新的化合物，被称为APP结合BACE抑制剂（ABBIs），并提供了一种新的机制来调节APP的加工。这里描述的咪唑烷酮似乎显示出改善的脑透过性和功能性BACE抑制作用。

  公开号：

  WO2014127042A1
• 作为产物：
  描述：

  3-羟基苯甲醇 在 氢氧化钾 、 pyridinium chlorochromate 作用下， 以 二氯甲烷 、 异丙醇 为溶剂， 生成 3-(二氟甲氧)苯甲醛
  参考文献：
  名称：

  制备三唑并[1,5-c]嘧啶类药物作为潜在的抗哮喘药。

  摘要：

  通过使用人类嗜碱性粒细胞组胺释放测定法，发现5-芳基-2-氨基[1,2,4]三唑并[1,5-c]嘧啶具有作为介质释放抑制剂的活性。这些化合物是通过使芳酰胺与甲酰乙酸乙酯或丙酸乙酯反应生成嘧啶酮而制备的。用三氯氧磷处理得到氯嘧啶，然后用肼将其转化为肼基嘧啶。在Dimroth重排后，使用溴化氰进行环化，得到三唑并[1,5-c]嘧啶。在进行结构活性评估后，将5- [3-（三氟甲基）苯基] -2-氨基（8-10），5-（3-溴苯基）-2-氨基（8-13），5- [3-发现（二氟甲氧基）-苯基] -2-氨基（8-11）和5-（4-吡啶基）-2-氨基（6-7）化合物具有最佳活性。他们被选择进行进一步的药理和毒理学研究。

  DOI：

  10.1021/jm00166a023

文献信息

• [EN] CERAMIDE GALACTOSYLTRANSFERASE INHIBITORS FOR THE TREATMENT OF DISEASE<br/>[FR] INHIBITEURS DE LA CÉRAMIDE GALACTOSYLTRANSFÉRASE POUR LE TRAITEMENT DE MALADIES
  申请人：BIOMARIN PHARM INC

  公开号：WO2017214505A1

  公开（公告）日：2017-12-14

  Described herein are compounds, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with the enzyme ceramide galactosyltransferase (CGT), such as, for example, lysosomal storage diseases. Examples of lysosomal storage diseases include, for example, Krabbe disease and Metachromatic Leukodystrophy.

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物、以及使用这种化合物治疗或预防与酶神经鞘糖脂转移酶（CGT）相关的疾病或紊乱的方法，例如溶酶体贮积症。溶酶体贮积症的例子包括 Krabbe 病和白质变性白血病。
• [EN] NITROIMIDAZOXADIAZOCINE COMPOUNDS<br/>[FR] COMPOSÉS NITROIMIDAZOXADIAZOCINES
  申请人：ITHEMBA PHARMACEUTICALS PROPRIETARY LTD

  公开号：WO2013072903A1

  公开（公告）日：2013-05-23

  This invention relates to nitroimidazoxadiazocine compounds having the general Formula I, pharmaceutical compositions and uses of the same. The invention also relates to methods of making such nitroimidazoxadiazocine compounds of Formula I.

  这项发明涉及具有一般式I的硝基咪唑噁二唑环化合物，以及其药用组合物和用途。该发明还涉及制备一般式I的硝基咪唑噁二唑环化合物的方法。
• [EN] BENZENESULFONAMIDE COMPOUNDS AND THEIR USE AS THERAPEUTIC AGENTS<br/>[FR] COMPOSÉS BENZÈNESULFONAMIDES ET LEUR UTILISATION EN TANT QU'AGENTS THÉRAPEUTIQUES
  申请人：XENON PHARMACEUTICALS INC

  公开号：WO2017201468A1

  公开（公告）日：2017-11-23

  This invention is directed to benzenesulfonamide compounds, as stereoisomers, enantiomers, tautomers thereof or mixtures thereof; or pharmaceutically acceptable salts, solvates or prodrugs thereof, for the treatment of diseases or conditions associated with voltage-gated sodium channels, such as epilepsy.

  本发明涉及苯磺酰胺化合物，包括它们的立体异构体、对映异构体、互变异构体或其混合物；或用于治疗与电压门控钠通道相关的疾病或病症的药用可接受盐、溶剂化物或前药，例如癫痫。
• [EN] IMIDAZOLIDINONE DERIVATIVES AS INHIBITORS OF PERK<br/>[FR] DÉRIVÉS D'IMIDAZOLIDINONE COMME INHIBITEURS DE PERK
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO 2) LTD

  公开号：WO2017046739A1

  公开（公告）日：2017-03-23

  The invention is directed to substituted imidazolidinone derivatives. Specifically, the invention is directed to compounds according to Formula I (I) wherein R1, R2, R3, R4, R5, R6, R7, X, Y1, Y2 and Z are defined herein. The compounds of the invention are inhibitors of PERK and can be useful in the treatment of cancer, pre-cancerous syndromes, as Alzheimer's disease, neuropathic pain, spinal cord injury, traumatic brain injury, ischemic stroke, stroke, Parkinson disease, diabetes, metabolic syndrome, metabolic disorders, Huntington's disease, Creutzfeldt-Jakob Disease, fatal familial insomnia, Gerstmann-Sträussler-Scheinker syndrome, and related prion diseases, amyotrophic lateral sclerosis, progressive supranuclear palsy, myocardial infarction, cardiovascular disease, inflammation, organ fibrosis, chronic and acute diseases of the liver, fatty liver disease, liver steatosis, liver fibrosis, chronic and acute diseases of the lung, lung fibrosis, chronic and acute diseases of the kidney, kidney fibrosis, chronic traumatic encephalopathy (CTE), neurodegeneration, dementias, frontotemporal dementias, tauopathies, Pick's disease, Neimann-Pick's disease, amyloidosis, cognitive impairment, atherosclerosis, ocular diseases, arrhythmias, in organ transplantation and in the transportation of organs for transplantation. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting PERK activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  这项发明涉及取代咪唑烷酮衍生物。具体而言，该发明涉及根据式I（I）中R1、R2、R3、R4、R5、R6、R7、X、Y1、Y2和Z所定义的化合物。该发明的化合物是PERK的抑制剂，可用于治疗癌症、癌前综合征、阿尔茨海默病、神经病性疼痛、脊髓损伤、创伤性脑损伤、缺血性中风、中风、帕金森病、糖尿病、代谢综合征、代谢紊乱、亨廷顿病、克雅氏病、致命性家族性失眠、格斯特曼-施特劳斯勒-谢因克症候群及相关朊蛋白病、肌萎缩侧索硬化、进行性核上性麻痹、心肌梗死、心血管疾病、炎症、器官纤维化、肝脏慢性和急性疾病、脂肪肝病、肝脂肪变性、肝纤维化、肺部慢性和急性疾病、肺纤维化、肾脏慢性和急性疾病、肾脏纤维化、慢性创伤性脑病（CTE）、神经退行性疾病、痴呆症、额颞叶痴呆症、tau蛋白病、皮克氏病、尼曼-皮克氏病、淀粉样变性、认知障碍、动脉粥样硬化、眼部疾病、心律失常、器官移植以及器官移植用途中的运输。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制PERK活性和治疗相关疾病的方法。
• [EN] THIENO-PYRIDINONE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] UTILISATION DE DERIVES DE THIENO-PYRIDONONE COMME INHIBITEURS DE KINASES
  申请人：CELLTECH R&D LTD

  公开号：WO2005042540A1

  公开（公告）日：2005-05-12

  A series of thieno[2,3-b]pyridin-6(7H)-one derivatives, substituted in the 3-position by an arylcarbonyl or heteroarylcarbonyl moiety, being inhibitors of p38 MAP kinase, are accordingly of use in medicine, for example in the treatment and/or prevention of immune or inflammatory disorders.

  一系列在3位被芳基甲酰基或杂芳基甲酰基取代的噻吩[2,3-b]吡啶-6(7H)-酮衍生物，作为p38 MAP激酶的抑制剂，因此在医药中具有用途，例如在治疗和/或预防免疫或炎症性疾病中的应用。