2-甲基-2-苯基丙腈 | 1195-98-8

• 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-甲基-2-苯基丙腈
• 中文别名: 2-甲基-2-苯丙腈
• 英文名称: 2-methyl-2-phenylpropionitrile
• 英文别名: 2-phenylisobutyronitrile；2-methyl-2-phenylpropanenitrile
• CAS: 1195-98-8
• 化学式: C₁₀H₁₁N
• mdl: MFCD00099614
• 分子量: 145.204
• InChiKey: PGQTYXFMSZUGOW-UHFFFAOYSA-N

物化性质

• 沸点：
  60 °C
• 密度：
  0.971±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2926909090
• 危险品标志：
  Harmful
• 危险性防范说明：
  P280,P310,P305+P351+P338
• 危险性描述：
  H302,H312,H319,H332
• 储存条件：
  存放于室温且干燥的环境中。

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Methyl-2-phenylpropanenitrile
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Methyl-2-phenylpropanenitrile
CAS number: 1195-98-8

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C10H11N
Molecular weight: 145.2

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基-2-苯基丙腈 在 gallium(III) trichloride 、 甲基环己烷 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 12.0h， 生成 异丁酰苯
  参考文献：
  名称：

  GaCl3催化的α，α，α-三取代醛的骨架重排。

  摘要：

  [反应：见正文]发现GaCl3是α，α，α-三取代醛向酮的骨架重排的优良催化剂。在催化量的GaCl 3的存在下，重排可以顺利进行，甚至可以使用不具有羰基α杂原子或没有空间应变的底物。在实验数据和DFT研究的基础上，通过两个GaCl3分子对羰基的双重活化得到了支持。

  DOI：

  10.1021/ol047640h
• 作为产物：
  描述：

  2-甲基-2-苯基丙酰胺 在 phosphorus pentoxide 作用下， 以 四氯化碳 为溶剂， 生成 2-甲基-2-苯基丙腈
  参考文献：
  名称：

  Barclay,L.R.C. et al., Canadian Journal of Chemistry, 1978, vol. 56, p. 2665 - 2672

  摘要：

  DOI：
• 作为试剂：
  描述：

  苯胺 、 双(羟甲基)苯膦 在 三丁基硼 、 2-甲基-2-苯基丙腈 作用下， 生成 1,3,5,7-tetraphenyl-1,5-diaza-3,7-diphosphacyclooctane
  参考文献：
  名称：

  Reactions of bis(?-hydroxyalkyl)phosphines with iminoboranes

  摘要：

  DOI：

  10.1007/bf00953432

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• THE REDUCTIVE LITHIATION OF THIOACETALS, α,α-BIS(TRIMETHYLSILYL)ALKYL SULFIDES, AND 2-ALKYL-2-ETHYLTHIOALKANENITRILES USING TRIBUTYLSTANNYLLITHIUM
  作者：Takeshi Takeda、Kazuo Ando、Akira Mamada、Tooru Fujiwara

  DOI：10.1246/cl.1985.1149

  日期：1985.8.5

  The reaction of thioacetals of phenyl ketones, α,α-bis(trimethylsilyl)alkyl sulfides, and 2-alkyl-2-ethylthioalkanenitriles with tributylstannyllithium gave the corresponding α-anions of sulfides, α,α-bis(trimethylsilyl)alkane, and nitriles, respectively.

  苯基酮的硫缩醛、α,α-双（三甲基甲硅烷基）烷基硫化物和 2-烷基-2-乙基硫代链烷腈与三丁基锡锂的反应得到相应的硫化物、α,α-双（三甲基甲硅烷基）烷烃和腈的 α-阴离子， 分别。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• [EN] UREA DERIVATIVES AS CB1 ALLOSTERIC MODULATORS<br/>[FR] DÉRIVÉS D'URÉE UTILISÉE EN TANT QUE MODULATEURS ALLOSTÉRIQUES DE CB1
  申请人：RTI INT

  公开号：WO2020264176A1

  公开（公告）日：2020-12-30

  Heteroaryl and aliphatic analogs of diarylurea-based cannabinoid 1 receptor (CB1 R) allosteric modulators of formula (I) are described. Exemplary analogs can provide improved potencies and pharmacokinetic properties. Methods of using the analogs to treat diseases mediated by CB1 R, such as substance abuse and obesity are described.

  基于二芳基脲的大麻素受体1（CB1 R）变构调节剂的杂环芳基和脂肪族类似物（I）的化学式已被描述。示例类似物可以提供改进的效力和药代动力学特性。描述了使用这些类似物治疗由CB1 R介导的疾病的方法，如物质滥用和肥胖症。
• Process for the synthesis of intermediates useful for the synthesis of tubulin inhibitors
  申请人：Wyeth Holdings Corporation

  公开号：US20040063904A1

  公开（公告）日：2004-04-01

  The invention is a process for the preparation of compounds of the Formula I: 1 where R 1 , R 2 , R 3 , R 4 and R 5 are defined in the specification, which are intermediates useful for the preparation of tubulin inhibitors which are useful in the treatment of cancer.

  这项发明是一种用于制备式I化合物的方法： 1 其中R 1 ，R 2 ，R 3 ，R 4 和R 5 在规范中有定义，这些中间体对于制备对抗癌症治疗中有用的微管蛋白抑制剂是有用的。