3,4-二甲氧基苄氯 | 7306-46-9

• 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: 3,4-二甲氧基苄氯
• 中文别名: 3,4-二甲氧基苄基氯；1-氯甲基-3,4-二甲氧基苯；3,4-二甲氧基氯苄；3,4-二甲氧基氯化苄
• 英文名称: 4-chloromethyl-1,2-dimethoxy-benzene
• 英文别名: 3,4-Dimethoxybenzyl chloride；4-(chloromethyl)-1,2-dimethoxybenzene
• CAS: 7306-46-9
• 化学式: C₉H₁₁ClO₂
• 分子量: 186.638
• InChiKey: WWHJLVMBXXXUFO-UHFFFAOYSA-N

物化性质

• 熔点：
  50-53 °C(lit.)
• 沸点：
  266.98°C (rough estimate)
• 密度：
  1.1631 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  C
• 危险类别码：
  R34
• 危险品运输编号：
  UN 1759 8/PG 2
• RTECS号：
  XS9060000
• 海关编码：
  2909309090
• 安全说明：
  S26,S36/37/39,S45
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P261,P280,P305+P351+P338,P310
• 危险性描述：
  H302,H314
• 储存条件：
  库房应保持通风、低温和干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,4-Dimethoxybenzyl chloride
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: 3,4-Dimethoxybenzyl chloride
CAS number: 7306-46-9

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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, refrigerated.
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: C9H11ClO2
Molecular weight: 186.6

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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

制备方法与用途

用途：四氢巴马丁（延胡索乙素）的中间体。

生产方法：通过愈创木酚经甲基化（醚化）、氯甲基化制得。

类别：有毒物品

毒性分级：中毒

急性毒性：大鼠口服 LD50: 4700 毫克/公斤；小鼠口服 LD50: 5000 毫克/公斤

可燃性危险特性：可燃，受热分解产生有毒氯化物烟雾

储运特性：库房需通风、低温和干燥

灭火剂：干粉、泡沫、砂土、二氧化碳或雾状水

反应信息

• 作为反应物：
  描述：

  3,4-二甲氧基苄氯 在 sodium hydroxide 、 palladium/alumina 、 三氯氧磷 作用下， 以 四氯化碳 、 1,2,3,4-四氢萘 、 水 、 甲苯 、 xylene 为溶剂， 生成 罂粟碱
  参考文献：
  名称：

  Schmauder; Groger; Gruner, Pharmazie, 1988, vol. 43, # 5, p. 313 - 314

  摘要：

  DOI：
• 作为产物：
  描述：

  邻苯二甲醚 在 盐酸 、 聚合甲醛 、 苯 作用下， 生成 3,4-二甲氧基苄氯
  参考文献：
  名称：

  藜芦的氯甲基化。

  摘要：

  DOI：

  10.1021/ja01170a508
• 作为试剂：
  描述：

  4-(3,3-diphenyl-1-propyl)piperazine 以 丁酮 、 3,4-二甲氧基苄氯 为溶剂， 以87.4%的产率得到1-(3,3-diphenylpropyl)-4-(3,4-dimethoxybenzyl)piperazine dihydrochloride
  参考文献：
  名称：

  N-(3,3-diphenylpropyl)-n'-aralkyl-substituted piperazines

  摘要：

  合成了N-(3,3-二苯基丙基)-N'-烷基取代哌嗪，其结构中N'-苯环中的氢被--(OCH.sub.3).sub.n（其中n表示0-3的整数）取代。这些化合物是一种新颖的化合物，文献中找不到，与具有类似效果的传统哌嗪化合物相比，它们在较低剂量下具有增加冠状血流的作用。

  公开号：

  US03957790A1

文献信息

• Synthesis of New Phospholipids Linked to Steroid-Hormone Derivatives Designed for Two-Dimensional Crystallization of Proteins
  作者：Luc Lebeau、Pierre Oudet、Charles Mioskowski

  DOI：10.1002/hlca.19910740810

  日期：1991.12.11

  The synthesis of phospholipids 1n–3n, rationally designed for two-dimensional crystallization of progesterone and estradiol receptors, is reported. The structure of these lipids provides them with essential properties such as fluidity and stability when spread into monolayers at the air/H2O interface, affinity for the protein to be crystallized, and accessibility of the ligand under the lipid monolayer

  据报道，合理设计用于孕酮和雌二醇受体的二维结晶的磷脂1 n - 3 n的合成。这些脂质的结构为它们提供了必要的特性，例如当在空气/ H 2 O界面扩散为单层时的流动性和稳定性，对要结晶的蛋白质的亲和力以及脂质单层下配体的可及性。
• [EN] DIHYDROQUINOLIZINONES AS ANTIVIRALS<br/>[FR] DIHYDROQUINOLIZINONES À UTILISER EN TANT QU'ANTIVIRAUX
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2018154466A1

  公开（公告）日：2018-08-30

  Compounds, specifically hepatitis B virus and/or hepatitis D virus inhibitors, more specifically compounds that inhibit HBe antigen and HBs antigen in a subject, for the treatment of viral infections, and methods of preparing and using such compounds. Formula (I):

  化合物，具体来说是乙型肝炎病毒和/或丙型肝炎病毒抑制剂，更具体地说是抑制受试者体内HBe抗原和HBs抗原的化合物，用于治疗病毒感染，并且涉及制备和使用这类化合物的方法。化学式（I）:
• Total Synthesis of (+)-Phorboxazole A Exploiting the Petasis−Ferrier Rearrangement
  作者：Amos B. Smith、Kevin P. Minbiole、Patrick R. Verhoest、Michael Schelhaas

  DOI：10.1021/ja011604l

  日期：2001.11.1

  convergent, stereocontrolled total synthesis of the potent antiproliferative agent (+)-phorboxazole A (1) has been achieved. Highlights of the synthesis include: modified Petasis-Ferrier rearrangements for assembly of both the C(11-15) and C(22-26) cis-tetrahydropyran rings; extension of the Julia olefination to the synthesis of enol ethers; the design, synthesis, and application of a novel bifunctional

  已经实现了强效抗增殖剂 (+)-phorboxazole A (1) 的高度收敛、立体控制的全合成。合成的亮点包括：用于组装 C(11-15) 和 C(22-26) 顺式四氢吡喃环的改良 Petasis-Ferrier 重排；Julia 烯化扩展到烯醇醚的合成；一种新型双功能恶唑关键的设计、合成与应用；C(28) 三甲基锡烷与 C(29) 恶唑三氟甲磺酸酯的 Stille 偶联。最长的线性序列导致 (+)-phorboxazole A (1) 为 27 步，总产率为 3%。
• [EN] COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN<br/>[FR] COMPOSÉS POUR L'INHIBITION DE L'INTÉGRINE ALPHA 4 BÊTA 7
  申请人：GILEAD SCIENCES INC

  公开号：WO2020092383A1

  公开（公告）日：2020-05-07

  The present disclosure provides a compound of Formula (I): or a pharmaceutically acceptable salt thereof as described herein. The present disclosure also provides pharmaceutical compositions comprising a compound of Formula (I), processes for preparing compounds of Formula (I), and therapeutic methods for treating inflammatory disease.

  本公开提供一种如下式（I）的化合物或其药用可接受的盐。本公开还提供包括如下式（I）化合物的药物组合物，制备如下式（I）化合物的方法，以及治疗炎症性疾病的治疗方法。
• Therapeutic agent for liver disease and piperazine derivatives
  申请人：Nippon Chemiphar Co., Ltd.

  公开号：US05070089A1

  公开（公告）日：1991-12-03

  A therapeutic agent for liver disease containing as an active ingredient a piperazine derivative having the formula: ##STR1## wherein, A represents a phenyl, p-benzoquinonyl or cumarinyl group which may have at least one substituent selected from the group consisting of halogen, alkyl, fluoroalkyl, formyl, alkoxycarbonyl, acyl, hydroxy, alkoxy, acyloxy, glycosyloxy, amino, alkylamino, mercapto, alkylthio and nitro; B represents a single bond or a straight chain alkylene group containing 1-4 carbon atoms which may have at least one substituent selected from the group consisting of alkyl, aryl, aralkyl, hydroxy and oxo; R represents an atom or a group selected from the group consisting of hydrogen, alkali metal, alkaline earth metal, alkyl, cycloalkyl, aralkyl and aryl; and n is 2 or 3, or its pharmaceutically acceptable salt is disclosed.

  一种治疗肝病的药物，其活性成分为具有以下结构式的哌嗪衍生物：##STR1## 其中，A代表苯基、对苯二醌基或香豆素基，可以具有来自卤素、烷基、氟烷基、甲酰基、烷氧羰基、酰基、羟基、烷氧基、酰氧基、糖苷氧基、氨基、烷基氨基、巯基、烷硫基和硝基的至少一种取代基；B代表单键或含有1-4个碳原子的直链烷基基团，可以具有来自烷基、芳基、芳基烷基、羟基和酮基的至少一种取代基；R代表氢、碱金属、碱土金属、烷基、环烷基、芳基烷基和芳基中的原子或基团；n为2或3，或其药用盐。