甲基 3-氯-5-羟基苯甲酸 | 98406-04-3

• 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: 甲基 3-氯-5-羟基苯甲酸
• 中文别名: 3-氯-5-羟基苯甲酸甲酯；甲基3-氯-5-羟基苯甲酸
• 英文名称: methyl 3-chloro-5-hydroxybenzoate
• CAS: 98406-04-3
• 化学式: C₈H₇ClO₃
• 分子量: 186.595
• InChiKey: AUILWNSXFXPDID-UHFFFAOYSA-N

物化性质

• 熔点：
  133-135℃
• 沸点：
  322℃
• 密度：
  1.354
• 闪点：
  149℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918290000
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H302,H315,H319
• 储存条件：
  应存放在室温、干燥且密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-chloro-5-hydroxybenzoate
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: Methyl 3-chloro-5-hydroxybenzoate
CAS number: 98406-04-3

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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: C8H7ClO3
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

反应信息

• 作为反应物：
  描述：

  甲基 3-氯-5-羟基苯甲酸 在 氯化亚砜 、 水 、 potassium carbonate 、 sodium hydroxide 作用下， 以 甲醇 、 丙酮 、 乙腈 为溶剂， 反应 2.33h， 生成 3-Chloro-5-(phenylmethoxy)benzoyl chloride
  参考文献：
  名称：

  [EN] BIARYL-PROPIONIC ACID DERIVATIVES AND THEIR USE AS PHARMACEUTICALS
  [FR] DÉRIVÉS D'ACIDE BIARYL-PROPIONIQUE ET LEUR UTILISATION EN TANT QUE PRODUITS PHARMACEUTIQUES

  摘要：

  本发明涉及式(I)的化合物，其中X、R、R1、R2、D、E1、E2、E3、E4、G1、G2、G3和G4在权利要求中所示，这些化合物是有价值的药用活性化合物。它们是蛋白酶卡特普辛A的抑制剂，可用于治疗动脉粥样硬化、心力衰竭、肾脏疾病、肝脏疾病或炎症性疾病等疾病。此外，本发明还涉及制备式I化合物的方法，它们的用途以及包含它们的药物组合物。

  公开号：

  WO2014154726A1
• 作为产物：
  描述：

  间氯苯甲酸甲酯 在 oxone 、 1,2-双(二甲基瞵)乙烷 、 水 作用下， 以 丙酮 为溶剂， 反应 0.12h， 生成 甲基 3-氯-5-羟基苯甲酸
  参考文献：
  名称：

  实用的一锅CH活化/硼氢化/氧化：数克规模的制备3-溴-5-甲基苯酚

  摘要：

  提出了一种实用的一锅法CH活化/硼化/氧化顺序，用于生成3,5-二取代的苯酚。具体地，在不分离中间体的情况下，由3-溴甲苯以数克规模并且以高收率制备3-溴-5-甲基苯酚。该过程在温和的条件下进行，可以在一天之内完成。 苯酚-CH活化-硼化-氧化-硼酸酯

  DOI：

  10.1055/s-0030-1258443

文献信息

• [EN] NEW PYRROLIDINE-2-CARBOXYLIC ACID DERIVATIVES FOR TREATING PAIN AND PAIN RELATED CONDITIONS<br/>[FR] NOUVEAUX DÉRIVÉS D'ACIDE PYRROLIDINE-2-CARBOXYLIQUE POUR LE TRAITEMENT DE LA DOULEUR ET D'ÉTATS PATHOLOGIQUES ASSOCIÉS À LA DOULEUR
  申请人：ESTEVE PHARMACEUTICALS SA

  公开号：WO2020120539A1

  公开（公告）日：2020-06-18

  The present invention relates to new compounds that show pharmacological dual activity towards the subunit α2δ of voltage-gated calcium channels (VGCC), especially the α2δ-1 subunit of voltage-gated calcium channels, and the µ-opiod receptor (MOR or mu-opioid). The invention is also related to the process for the preparation of said compounds as well as to compositions comprising them, and to their use as medicaments (formula (I)).

  本发明涉及显示对电压门控钙通道（VGCC）的α2δ亚基，特别是电压门控钙通道的α2δ-1亚基，以及µ-阿片受体（MOR或μ-阿片）具有药理双重活性的新化合物。该发明还涉及所述化合物的制备过程，以及包含它们的组合物，以及它们作为药物的用途（公式（I））。
• [EN] 4-AMINOMETHYL BENZAMIDINE DERIVATIVES AND THEIR USE AS FACTOR VIIIA INHIBITORS<br/>[FR] DERIVES DE 4-AMINOMETHYL BENZAMIDINE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DU FACTEUR VIIA
  申请人：HOFFMANN LA ROCHE

  公开号：WO2006027135A1

  公开（公告）日：2006-03-16

  The invention is concerned with novel 4-aminomethyl benzamidine derivatives of formula (I) wherein Ar and X are as defined in the description and in the claims, as well as prodrugs and pharmaceutically acceptable salts thereof. These compounds inhibit the formation of coagulation factors Xa, IXa and thrombin induced by factor VIIa and tissue factor and can be used as medicaments.

  这项发明涉及新颖的式(I)的4-氨甲基苯甲酰胺衍生物，其中Ar和X如描述和索赔中定义，以及它们的前药和药学上可接受的盐。这些化合物抑制由VIIa因子和组织因子诱导的凝血因子Xa、IXa和凝血酶的形成，并可用作药物。
• SUBSTITUTED ARYLCYCLOPENTENES AS THERAPEUTIC AGENTS
  申请人：Old David W.

  公开号：US20090270385A1

  公开（公告）日：2009-10-29

  Compounds comprising or a pharmaceutically acceptable salt or a prodrug thereof, are disclosed, wherein G, B, Y, and A are as described. Methods, compositions, and medicaments related thereto are also disclosed.

  本申请揭示了包含或其药用可接受的盐或其前药的化合物，其中G、B、Y和A如所述。还公开了与之相关的方法、组合物和药物。
• THERAPEUTIC COMPOUNDS
  申请人：Old David W.

  公开号：US20090270386A1

  公开（公告）日：2009-10-29

  Compounds comprising or a pharmaceutically acceptable salt or a prodrug thereof, are disclosed, wherein G, B, D, and Y are as described. Methods, compositions, and medicaments related thereto are also disclosed.

  本发明涉及包含G、B、D和Y的化合物或其药用可接受的盐或前药，同时还公开了相关的方法、组合物和药物。
• [EN] PROSTAGLANDIN PRODUGS AS HYPOTENSIVE AGENTS<br/>[FR] PROMÉDICAMENTS DE PROSTAGLANDINES COMME AGENTS HYPOTENSEURS
  申请人：ALLERGAN INC

  公开号：WO2009146255A1

  公开（公告）日：2009-12-03

  Therapeutic compounds, methods, and compositions are disclosed herein for treating glaucoma and baldness in mammals. The specific compounds are described herein and are modified prostaglandin derivates.

  本文披露了用于治疗哺乳动物青光眼和秃顶的治疗化合物、方法和组合物。具体的化合物在本文中描述，是经过改良的前列腺素衍生物。