2-氯-4-氟苯甲酸叔丁酯 | 911314-43-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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-4-氟苯甲酸叔丁酯
• 英文名称: tert-butyl 2-chloro-4-fluorobenzoate
• 英文别名: 2-chloro-4-fluorobenzoic acid tert-butyl ester
• CAS: 911314-43-7
• 化学式: C₁₁H₁₂ClFO₂
• 分子量: 230.666
• InChiKey: XSXTUTSLQCTYJB-UHFFFAOYSA-N

物化性质

• 沸点：
  266.3±20.0 °C(Predicted)
• 密度：
  1.194±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2916399090
• 危险性防范说明：
  P264,P280,P302+P352,P337+P313,P362+P364,P332+P313
• 危险性描述：
  H315,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 2-chloro-4-fluorobenzoate
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: tert-Butyl 2-chloro-4-fluorobenzoate
CAS number: 911314-43-7

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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: C11H12ClFO2
Molecular weight: 230.7

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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, hydrogen fluoride.

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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-4-氟苯甲酸叔丁酯 在 N-甲基吡咯烷酮 氯化亚砜 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.17h， 生成 2-chloro-4-(2,2-difluoroethoxy)benzoyl chloride
  参考文献：
  名称：

  UREA DERIVATIVE, MEDICINAL COMPOSITION CONTAINING THE SAME, AND MEDICINAL USE OF THESE

  摘要：

  以下一般公式（I）所代表的尿素衍生物，具有V2受体的激动作用，可用作治疗或预防尿崩症、夜尿、夜间遗尿、膀胱过度活动等药物。在公式中，R1代表氢原子或可能具有取代基团的C1-6烷基；R2是氢原子或C1-6烷基；R3是氢原子、C1-6烷基或其他基团；R4、R5和R6独立地是氢原子、卤素原子或其他基团；R7是氢原子、可能具有取代基团的杂环烷基、C3-8环烷基、可能具有取代基团的氨基或可能具有取代基团的C1-6烷氧基；M1是单键、C1-4烷基或其他基团；Y是N或CRF（在公式中，RF代表氢原子、C1-6烷基或其他基团），或其药学上可接受的盐、前药、包含相同成分的药物组合物及其药用。

  公开号：

  EP1867639A1
• 作为产物：
  描述：

  2-氯-4-氟苯甲酸 在 正丁基锂 、 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 为溶剂， 反应 5.17h， 生成 2-氯-4-氟苯甲酸叔丁酯
  参考文献：
  名称：

  [EN] PYRROLOPYRIMIDINONE COMPOUND AND APPLICATION THEREOF
  [FR] COMPOSÉ DE PYRROLOPYRIMIDINONE ET SON UTILISATION
  [ZH] 吡咯并嘧啶酮类化合物及其应用

  摘要：

  提供了具有通式(I)所示结构的吡咯并嘧啶酮类化合物及其应用。所述吡咯并嘧啶酮类化合物可以有效抑制BTK C481突变的活性，并且对野生型BTK细胞株增殖同样具有强有力的抑制作用，有潜力成为用作治疗B细胞淋巴瘤、自身免疫性疾病及炎症的药物。

  公开号：

  WO2022213932A1

文献信息

• [EN] FACTOR IXA INHIBITORS<br/>[FR] INHIBITEURS DU FACTEUR IXA
  申请人：MERCK SHARP & DOHME

  公开号：WO2016094260A1

  公开（公告）日：2016-06-16

  The present invention provides a compound of Formula I, and pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing unstable angina, refractory angina, myocardial infarction, transient ischemic attacks, atrial fibrillation, thrombotic stroke, embolic stroke, deep vein thrombosis, disseminated intravascular coagulation, ocular build up of fibrin, and reocclusion or restenosis of recanalized vessels. The compounds are selective Factor IXa inhibitors.

  本发明提供了一种化合物I的化合物，以及包含一个或多个所述化合物的药物组合物，以及使用所述化合物治疗或预防不稳定性心绞痛、难治性心绞痛、心肌梗死、短暂性缺血性发作、心房颤动、血栓性中风、栓塞性中风、深静脉血栓形成、弥散性血管内凝血、眼部纤维蛋白沉积、再闭塞或再狭窄的再通血管的方法。这些化合物是选择性因子IXa抑制剂。
• Urea derivative, medicinal composition containing the same, and medicinal use of these
  申请人：Suzuki Ritsu

  公开号：US20080161294A1

  公开（公告）日：2008-07-03

  Urea derivatives represented by the following general formula (I): which have an agonism of V2 receptor, are useful as agents for the treatment or prevention of diabetes insipidus, nocturia, nocturnal enuresis, overactive bladder or the like. In the formula, R 1 represents a hydrogen atom or a C 1-6 alkyl group which may have a substituent, R 2 is a hydrogen atom or a C 1-6 alkyl group, R 3 is a hydrogen atom, a C 1-6 alkyl group or the like, R 4 , R 5 and R 6 are independently a hydrogen atom, a halogen atom or the like, R 7 is a hydrogen atom, a heteroaryl group which may have a substituent, a C 3-8 cycloalkyl group, an amino group which may have a substituent or a C 1-6 alkoxy group which may have a substituted group, M 1 is a single bond, a C 1-4 alkylene group or the like, Y is N or CR F (in the formula, and R F represents a hydrogen atom, a C 1-6 alkyl group or the like, or pharmaceutically acceptable salts thereof, or prodrugs thereof, or pharmaceutical compositions comprising the same and pharmaceutical uses thereof.

  以下通式（I）所表示的尿素衍生物具有V2受体激动剂作用，可用于治疗或预防尿崩症、夜尿症、夜间遗尿、过度活动膀胱等疾病。在该通式中，R1表示氢原子或C1-6烷基，可以有取代基；R2表示氢原子或C1-6烷基；R3表示氢原子、C1-6烷基或类似物；R4、R5和R6独立地表示氢原子、卤素原子或类似物；R7表示氢原子、可以有取代基的杂环芳基、C3-8环烷基、可以有取代基的氨基或可以有取代基的C1-6烷氧基；M1表示单键、C1-4烷基等；Y表示N或CRF（在该式中，RF表示氢原子、C1-6烷基或类似物）；以及其药学上可接受的盐、前药或包含它们的制剂，以及其医药用途。
• TRIAZOLE DERIVATIVE OR SALT THEREOF
  申请人：Yoshimura Seiji

  公开号：US20110105460A1

  公开（公告）日：2011-05-05

  [Problem] A compound, which can be used for preventing or treating diseases, in which 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) is concerned, in particular, diabetes, insulin resistance, dementia, schizophrenia and depression, is provided. [Means for Solution] It was found that a triazole derivative, in which one of the 3- and 5-positions of the triazole ring has (di)alkylmethyl or cycloalkyl, each of which is substituted with —O— (aryl or a heterocyclic group, each of which may be substituted, or lower alkylene-cycloalkyl), and the other thereof has aryl, a heterocyclic group or cycloalkyl, each of which may be substituted, or a pharmaceutically acceptable salt thereof exhibits potent 11β-HSD1 inhibitory action. From the above, the triazole derivative of the present invention can be used for preventing or treating diabetes, insulin resistance, dementia, schizophrenia and depression.

  [问题] 提供一种可用于预防或治疗疾病的化合物，其中涉及11β-羟基类固醇脱氢酶1型（11β-HSD1），特别是糖尿病、胰岛素抵抗、痴呆症、精神分裂症和抑郁症。 [解决方案] 发现一种三唑衍生物，其中三唑环的3-和5-位置之一具有（二）烷基甲基或环烷基，每个基团都被取代为-O-（苯基或杂环基，每个基团都可以被取代，或较低的烷基-环烷基），另一个位置具有苯基、杂环基或环烷基，每个基团都可以被取代，或其药学上可接受的盐，表现出强效的11β-HSD1抑制作用。因此，本发明的三唑衍生物可用于预防或治疗糖尿病、胰岛素抵抗、痴呆症、精神分裂症和抑郁症。
• Factor IXa inhibitors
  申请人：MERCK SHARP & DOHME CORP.

  公开号：US10189819B2

  公开（公告）日：2019-01-29

  The present invention provides a compound of Formula I, and pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing unstable angina, refractory angina, myocardial infarction, transient ischemic attacks, atrial fibrillation, thrombotic stroke, embolic stroke, deep vein thrombosis, disseminated intravascular coagulation, ocular build up of fibrin, and reocclusion or restenosis of recanalized vessels. The compounds are selective Factor IXa inhibitors.

  本发明提供了式 I 的化合物、包含一种或多种所述化合物的药物组合物，以及使用所述化合物治疗或预防不稳定型心绞痛、难治性心绞痛、心肌梗塞、短暂性脑缺血发作、心房颤动、血栓性中风、栓塞性中风、深静脉血栓形成、弥散性血管内凝血、眼部纤维蛋白堆积、再通血管的再闭塞或再狭窄的方法。这些化合物是选择性因子 IXa 抑制剂。
• FACTOR IXA INHIBITORS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP3229801B1

  公开（公告）日：2020-04-01