2-氯甲基-1-甲氧基-4-甲基苯 | 7048-41-1

• 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: 2-氯甲基-1-甲氧基-4-甲基苯
• 英文名称: 2-methoxy-5-methylbenzyl chloride
• 英文别名: 2-(chloromethyl)-1-methoxy-4-methylbenzene；2-chloromethyl-4-methyl-anisole；2-Chlormethyl-4-methyl-anisol；6-Methoxy-3-methyl-1-chlormethyl-benzol；6-Methoxy-3-methyl-benzylchlorid；Methyl-(4-methyl-2-chlormethyl-phenyl)-aether
• CAS: 7048-41-1
• 化学式: C₉H₁₁ClO
• mdl: MFCD06655823
• 分子量: 170.639
• InChiKey: FTWAMZVALPAXGP-UHFFFAOYSA-N

物化性质

• 沸点：
  124 °C(Press: 16 Torr)
• 密度：
  1.128 g/cm3(Temp: 16 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Chloromethyl)-1-methoxy-4-methylbenzene
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: 2-(Chloromethyl)-1-methoxy-4-methylbenzene
CAS number: 7048-41-1

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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: C9H11ClO
Molecular weight: 170.6

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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：

  2-氯甲基-1-甲氧基-4-甲基苯 在 乙醇 、 溶剂黄146 、 铂 作用下， 生成 1-methoxy-2,3,4,5,6-pentamethylbenzene
  参考文献：
  名称：

  Vavon; Bolle; Calin, Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033

  摘要：

  DOI：
• 作为产物：
  描述：

  (2-methoxy-5-methylphenyl)methanol 在 吡啶 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 以82%的产率得到2-氯甲基-1-甲氧基-4-甲基苯
  参考文献：
  名称：

  (−)-5-Methyl-8-hydroxy-(di-n-propylamino)tetralin: A new 5-HT1A receptor antagonist

  摘要：

  （+/-)-5-Me-8-OH-DPAT 4 是通过我们 recently described by us 的新合成途径合成的。分别由 (+)- 和 (-)-扁桃酸盐从初级胺 8 中析晶得到 (+)- 和 (-)-对映体4。它们与丙基碘反应，并通过48% HBr 脱甲基为 (+)- 和 (-)-4 化合物。这些化合物对 5-HT1A 受体表现出良好的亲和力（K-i分别为32.9 ± 0.8 nM 和45.6 ± 2 nM），但缺乏对映选择性。与 8-OH-DPAT 不同，但与 WAY 100635 和 (+)-WAY 100135 相似，添加 GTP-γ-S 并未降低这些化合物对 5-HT1A 受体的亲和力，表明其部分激动剂或拮抗剂特性。使用大鼠海马膜的腺苷酸环化酶测定显示，(-)-4 在广泛的浓度范围内完全不作为激动剂起作用，而 (+)-4 为部分激动剂。(-)-4 (1 和 10 μM) 将 8-OH-DPAT 抑制 forskolin 刺激的 cAMP 生成的浓度-效应曲线向右移动（pA(2) = 7.6)，表明两种药物之间的竞争性相互作用。

  DOI：

  10.1016/s0223-5234(98)80044-5

文献信息

• [EN] 3,9-DIAZASPIRO[5.5]UNDECANE COMPOUNDS<br/>[FR] COMPOSÉS DE 3,9-DIAZASPIRO[5.5]UNDÉCANE
  申请人：BAYER AG

  公开号：WO2020048829A1

  公开（公告）日：2020-03-12

  The present invention covers 3,9-diazaspiro[5.5]undecane compounds of general formula (I) and general formula (I-a), in which R1, R2, R3 and R4 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients.

  本发明涵盖了一般式(I)和一般式(I-a)的3,9-二氮杂螺[5.5]十一烷化合物，其中R1、R2、R3和R4如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物，特别是治疗过度增殖性疾病，作为唯一药剂或与其他活性成分组合使用。
• NOVEL 4,6-DISUBSTITUTED AMINOPYRIMIDINE DERIVATIVES HAVING BOTH AROMATIC AND HALOGENIC SUBSTITUENTS
  申请人：Lori Franco

  公开号：US20140057911A1

  公开（公告）日：2014-02-27

  Certain 4,6-disubstituted aminopyrimidine derivatives having both aromatic and halogenic substituents.

  某些具有芳香族和卤素取代基的4,6-二取代氨基嘧啶衍生物。
• Synthesis of a novel 1,4-bridged calix[8]arene “Host” cavity
  作者：Youla S. Tsantrizos、Warren Chew、Lawrence D. Colebrook、Françoise Sauriol

  DOI：10.1016/s0040-4039(97)01202-1

  日期：1997.8

  A conformationally stable, acridone-based linker (1) was synthesized and attached to p-tert-butylcalix[8]arene (2) to form the novel 1,4-bridged calix[8]arene derivative 3. The structural assignment of 3 was based on its MS and high-field NMR data and supported by molecular modeling calculations.

  构象稳定，基于吖啶酮-接头（1）合成并连接到p -叔-butylcalix [8]芳烃（2），以形成新的1,4-桥杯[8]芳烃衍生物3。3的结构分配基于其MS和高场NMR数据，并得到分子模型计算的支持。
• Synthesis and Characterization of a New Quinquedentate Ligand Consisting of Salen Skeleton and Phenolic Tail Capable of Axial Coordination and Its Metal Complexes
  作者：Wakako Kanda、Hisashi Okawa、Sigeo Kida

  DOI：10.1246/bcsj.56.3268

  日期：1983.11

  quinquedentate ligand N,N′-disalicylidene-2-methyl-4-(2-hydroxy-5-methylphenyl)-1,2-butanediamine (H2(sal-Hpen)) has been prepared, which is a salen derivative containing a phenolic tail capable of axial coordination. It formed the complexes of a general formula [M(sal-Hpen)] with copper(II), nickel(II), and cobalt(II) ions. Based on infrared, electronic and ESR spectra, the complexes were revealed

  制备了一种新的五价配体 N,N'-disalicylidene-2-methyl-4-(2-hydroxy-5-methylphenyl)-1,2-butanediamine (H2(sal-Hpen))，它是一种含有能够轴向协调的酚尾。它与铜 (II)、镍 (II) 和钴 (II) 离子形成通式 [M(sal-Hpen)] 的络合物。基于红外光谱、电子光谱和 ESR 光谱，发现复合物呈平面配位，没有酚尾的轴向配位。另一方面，获得了扭曲的八面体钴 (III) 和四方锥体铁 (III) 配合物 [Co(sal-pen)py] 和 [Fe(sal-pen)]，其中 Sal-pen3− 作为五齿配体。
• Alkoxy-substituted benzyl dithiocarbamic acid esters
  申请人：Bayer Aktiengesellschaft

  公开号：US03962304A1

  公开（公告）日：1976-06-08

  Alkoxy-substituted benzyl dithiocarbamic acid esters, i.e. [(optionally mono- and di- alkyl, alkoxy, nitro, chloro and bromo substituted)-(alkoxy substituted)-benzyl]-dithiocarbamates, which possess herbicidal properties and which may be produced by conventional methods.

  烷氧基取代的苯甲基二硫代氨基酸酯，即[(可选的单烷基、双烷基、烷氧基、硝基、氯代和溴代取代)-(烷氧基取代)-苯甲基]-二硫代氨基酸酯，具有除草性能，可以通过常规方法生产。