4-叔丁氧基苯甲酸 | 13205-47-5

• 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: 4-叔丁氧基苯甲酸
• 中文别名: 4-(淑丁氧基)苯甲酸
• 英文名称: 4-tert-butoxybenzoic acid
• 英文别名: 4-(1,1-dimethylethoxy)benzoic acid；4-[(2-methylpropan-2-yl)oxy]benzoic acid
• CAS: 13205-47-5
• 化学式: C₁₁H₁₄O₃
• mdl: MFCD00082602
• 分子量: 194.23
• InChiKey: WHTBQELRENWGTE-UHFFFAOYSA-N

物化性质

• 熔点：
  138-140 °C
• 沸点：
  305.1±15.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-tert-Butoxybenzoic acid
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: 4-tert-Butoxybenzoic acid
CAS number: 13205-47-5

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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.
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
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H14O3
Molecular weight: 194.2

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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.

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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：

  4-叔丁氧基苯甲酸 在 硫酸 、 一水合肼 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 生成 5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
  参考文献：
  名称：

  Synthesis of piperazinyl benzothiazole/benzoxazole derivatives coupled with 1,3,4-oxadiazole-2-thiol: novel hybrid heterocycles as anticancer agents

  摘要：

  The synthesis of a series of substituted 2-(piperazin-1-yl)benzothiazole/benzoxazole coupled with 1,3,4-oxadiazole-2-thiol pharmacophore (8a-t) is described using a three carbon spacer (Jones and Helm, Drugs 69:1903-1910, 2009). The structures of the compounds were confirmed by NMR and mass spectral data. All the synthesized compounds have been evaluated for their cytotoxicity towards five human cancer cell lines of different origins, viz. MCF-7 (Breast), HeLa (Cervical), HepG(2) (Liver), A431 (Skin) and A549 (Lung), and IC50 values were determined. Among the compounds tested, 8j and 8t displayed maximum cytotoxic activity. A431 was the most sensitive cell line against the compounds studied, followed by MCF7, A549, HepG(2) and HeLa.

  DOI：

  10.1007/s00044-013-0510-y
• 作为产物：
  描述：

  4-叔丁氧基苯甲腈 在 氢氧化钾 、 sodium hydroxide 、 双氧水 作用下， 生成 4-叔丁氧基苯甲酸
  参考文献：
  名称：

  Baddeley et al., Journal of the Chemical Society, 1956, p. 2455,246

  摘要：

  DOI：
• 作为试剂：
  描述：

  对甲苯磺酰氯 、 (3R,4R)-3-amino-4-hydroxyazepane-1-carboxylic acid tert butyl ester 在 盐酸 、 4-二甲氨基吡啶 、 sodium hydroxide 作用下， 以 正庚烷 、 二氯甲烷 、 4-叔丁氧基苯甲酸 、 水 为溶剂， 生成 tert-butyl (3R,4R)-3-(4-tert-butoxy-benzoylamino)-4-hydroxy-azepan-1-carboxylate
  参考文献：
  名称：

  Assymetric synthesis of azepines

  摘要：

  一种新型工艺用于制造公式 ##STR1## 中R.sup.1和R.sup.2独立地代表芳酰基的化合物。本发明还涉及用于制造公式I化合物的新型中间体。

  公开号：

  US05902882A1

文献信息

• Thiadiazoleamide derivative and anti-ulcer drug
  申请人：Shiseido Co., Ltd.

  公开号：US05912258A1

  公开（公告）日：1999-06-15

  A thiadiazoleamide derivative or a salt thereof expressed by the following Formula 1: ##STR1## wherein each of R.sub.1 and R.sub.2 represents a hydrogen atom, a lower alkyl group, a lower alkoxy group, a lower alkylamino group or an alkenyloxy group; wherein when either R.sub.1 or R.sub.2 is a hydrogen atom, the other is not a hydrogen atom; R.sub.3 represents a lower alkyl group, an aryl group, a pyridyl group or --N(R.sub.4)R.sub.5, wherein R.sub.4 and R.sub.5 represent lower alkyl groups or together represent a saturated heterocyclic ring having 4-8 members; wherein when R.sub.1 or R.sub.2 is a lower alkoxy group, R.sub.3 is --N(R.sub.4)R.sub.5 or a pyridyl group; and n represents an integer of 1-3. The derivatives have anti-ulcer effect to be available for preventing or curing ulcers in mammals.

  一种由以下化学式1表示的噻二唑酰胺衍生物或其盐：##STR1## 其中R.sub.1和R.sub.2中的每一个代表氢原子、较低的烷基基团、较低的烷氧基团、较低的烷基氨基团或烯氧基团；其中当R.sub.1或R.sub.2中的一个是氢原子时，另一个不是氢原子；R.sub.3代表较低的烷基基团、芳基、吡啶基或--N(R.sub.4)R.sub.5，其中R.sub.4和R.sub.5代表较低的烷基基团或一起代表具有4-8个成员的饱和杂环环；其中当R.sub.1或R.sub.2是较低的烷氧基团时，R.sub.3是--N(R.sub.4)R.sub.5或吡啶基；n代表1-3的整数。这些衍生物具有抗溃疡作用，可用于预防或治疗哺乳动物的溃疡。
• PYRROLOPYRAZINE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS
  申请人：Hadida Ruah Sara Sabina

  公开号：US20120196869A1

  公开（公告）日：2012-08-02

  The invention relates to pyrrolopyrazine-spirocyclic piperidine amide compounds useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  这项发明涉及对离子通道具有抑制作用的吡咯吡嘧啶-螺环哌啶酰胺化合物。该发明还提供了包括该发明化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病的方法。
• PHARMACEUTICAL COMPOSITION AND THE USE THEREOF, AND APPLICATION REGIME OF SAID PHARMACEUTICAL COMPOSITION FOR ON-DEMAND CONTRACEPTION
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160089364A1

  公开（公告）日：2016-03-31

  The invention relates to a pharmaceutical composition for non-hormonal, on-demand contraception and to processes for preparing this pharmaceutical composition. The latter comprises 2H-indazole as novel EP2 receptor antagonists in combination with COX inhibitors. The invention furthermore provides a method for non-hormonal female-controlled on-demand contraception where a pharmaceutical composition comprising EP2 receptor antagonists in combination with COX inhibitors is taken on demand prior to expected sexual intercourse.

  这项发明涉及一种用于非激素、按需避孕的药物组合物，以及制备该药物组合物的方法。后者包括2H-吲哚唑作为新型EP2受体拮抗剂，与COX抑制剂结合使用。该发明还提供了一种非激素女性控制的按需避孕方法，其中在预期性交前按需服用含有EP2受体拮抗剂与COX抑制剂的药物组合物。
• [EN] HETEROCYCLIC CHROMENE-SPIROCYCLIC PIPERIDINE AMIDES AS MODULATORS OF ION CHANNELS<br/>[FR] AMIDES DE CHROMÈNE HÉTÉROCYCLIQUE-PIPÉRIDINE SPIROCYCLIQUE UTILES COMME MODULATEURS DES CANAUX IONIQUES
  申请人：VERTEX PHARMA

  公开号：WO2011140425A1

  公开（公告）日：2011-11-10

  The invention relates to heterocyclic chromene-spirocyclic piperidine amides useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  本发明涉及杂环色烯-螺环哌啶酰胺，用作离子通道的抑制剂。本发明还提供了包含本发明化合物的药用可接受组合物，以及使用这些组合物治疗各种疾病的方法。
• [EN] BENZOXAZINES AS MODULATORS OF ION CHANNELS<br/>[FR] BENZOXAZINES COMME MODULATEURS DES CANAUX IONIQUES
  申请人：VERTEX PHARMA

  公开号：WO2013067248A1

  公开（公告）日：2013-05-10

  The invention relates to benzoxazines useful as inhibitors of ion channels. The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders.

  本发明涉及可用作离子通道抑制剂的苯并噁嗪。本发明还提供了包含本发明化合物的药用可接受组合物，以及使用这些组合物治疗各种疾病的方法。