1-[3-(氯甲基)-4-甲氧基苯基]乙-1-酮 | 62581-82-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-[3-(氯甲基)-4-甲氧基苯基]乙-1-酮
• 中文别名: 3'-氯甲基-4'-甲氧基苯乙酮
• 英文名称: 3-(chloromethyl)-4-methoxyacetophenone
• 英文别名: 5-acetyl-2-methoxybenzyl chloride；1-(3-(chloromethyl)-4-methoxyphenyl)ethan-1-one；1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one；1-[3-(chloromethyl)-4-methoxyphenyl]ethanone
• CAS: 62581-82-2
• 化学式: C₁₀H₁₁ClO₂
• mdl: MFCD00045267
• 分子量: 198.649
• InChiKey: BNLRVFJSVGTTGG-UHFFFAOYSA-N

物化性质

• 熔点：
  116°C
• 沸点：
  330.8±32.0 °C(Predicted)
• 密度：
  1.150±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2914700090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P260,P261,P264,P270,P271,P280,P301+P310+P330+P331,P303+P361+P353+P310,P304+P340+P310,P305+P351+P338+P310,P363,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H314,H332
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one
CAS number: 62581-82-2

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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.
Store in closed vessels.
Storage:

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H11ClO2
Molecular weight: 198.6

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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 chloride.

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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：

  1-[3-(氯甲基)-4-甲氧基苯基]乙-1-酮 在 乙醇 、 乌洛托品 作用下， 生成 5-乙酰基-2-甲氧基苯甲醛
  参考文献：
  名称：

  Angyal et al., Journal of the Chemical Society, 1950, p. 2141,2142,2144

  摘要：

  DOI：
• 作为产物：
  描述：

  对甲氧基苯乙酮 在 盐酸 、 聚合甲醛 作用下， 以 水 为溶剂， 以92%的产率得到1-[3-(氯甲基)-4-甲氧基苯基]乙-1-酮
  参考文献：
  名称：

  Pyridopyrimidine Or Pyrimidopyrimidine Compound, Prepration Method, Pharmaceutical Composition, And Use Thereof

  摘要：

  本发明属于药物化学领域。具体而言，本发明涉及一种由通式（I）表示的吡啶吡嘧啶或嘧啶吡嘧啶化合物，或其异构体或药学上可接受的盐、酯、前药或溶剂化合物，以及其制备方法、药物组合物及其在制备 mTOR 抑制剂中的用途。作为 mTOR 抑制剂，该化合物或其药物组合物可用于治疗由于 PI3K-AKT-mTOR 信号通路功能障碍引起的疾病或症状。

  公开号：

  US20150368274A1

文献信息

• [EN] 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIC ACID DERIVATIVES AS CRTH2 ANTAGONISTS<br/>[FR] DERIVES DE L'ACIDE 2-SULFANYL-BENZOIMIDAZOL-1-YL-ACETIQUE EN TANT QU'ANTAGONISTES DE CRTH2
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2006021418A1

  公开（公告）日：2006-03-02

  The invention relates to 2-sulfanyl-benzoimidazol-1-yl-acetic acid derivatives and their use as potent 'chemoattractant receptor-homologous molecule expressed on Th2 cells' antagonists in the treatment of prostaglandin mediated diseases, to pharmaceutical compositions containing these derivatives and to processes for their preparation.

  这项发明涉及2-硫代基苯并咪唑-1-基乙酸衍生物及其在治疗前列腺素介导的疾病中作为强效“趋化受体同源分子在Th2细胞上表达”的拮抗剂的用途，涉及含有这些衍生物的药物组合物以及其制备方法。
• A simple and inexpensive procedure for chloromethylation of certain aromatic compounds
  作者：Alexander McKillop、Fereidon Abbasi Madjdabadi、David A. Long

  DOI：10.1016/s0040-4039(00)81809-2

  日期：1983.1

  Reaction of a range of aromatic compounds with methoxyacetyl chloride and aluminium chloride in either nitromethane or carbon disulphide results in chloromethylation in good to excellent yield.

  一系列芳族化合物与甲氧基乙酰氯和氯化铝在硝基甲烷或二硫化碳中的反应导致氯甲基化，收率好至极佳。
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• COMPOSITION AND PROCESS - 356
  申请人：Blade Helen

  公开号：US20090318434A1

  公开（公告）日：2009-12-24

  There is provided a process for the preparation of a compound of Formula 1, the use of said process in the preparation of a compound of Formula 5 or a phosphate, sulphate, hydrogensulphate, malate, citrate, tartrate or fumarate salt thereof, and the use of the fumarate salt in a composition for use in therapy.

  提供了一种制备化合物1的过程，该过程在制备化合物5或其磷酸盐、硫酸盐、氢硫酸盐、苹果酸盐、柠檬酸盐、酒石酸盐或富马酸盐中的使用，以及富马酸盐在治疗用组合物中的使用。
• A Photoactivated Molecular Gate
  作者：Alessandro Agostini、Félix Sancenón、Ramón Martínez-Máñez、María D. Marcos、Juan Soto、Pedro Amorós

  DOI：10.1002/chem.201201127

  日期：2012.9.24

  Light‐controlled gate: A novel capped silica nanoscopic mesoporous hybrid material for photo‐driven cargo release applications has been designed and prepared. The capped system, which shows a zero release, contains a photo‐cleavable bulky o‐methoxybenzylamine derivative. Upon irradiation at 254 nm, photo‐degradation of the o‐methoxybenzylamine framework and the subsequent delivery of a fluorescent

  光控闸门：已设计并制备了一种用于光驱动货物释放应用的新型带盖二氧化硅纳米级介孔杂化材料。封端的系统显示出零释放，包含可光裂解的大体积邻甲氧基苄胺衍生物。在254 nm处照射后，观察到邻甲氧基苄胺骨架的光降解以及随后递送的荧光物质（见图）。