Pivaloylacetonitrile CAS 59997-51-2 is an important organic compound used primarily as an intermediate in chemical synthesis. It is highly reactive and plays a vital role in the production of pharmaceuticals, agrochemicals, and fine chemicals. This compound is a colorless to pale yellow liquid with a distinctive odor and is valued for its versatility and key role in the production of important chemical derivatives.
Pivaloylacetonitrile is insoluble in water and soluble in many organic solvents. Its vapor pressure is 0.0486 mmHg at 25°C and its pKa is estimated to be 10.25. This compound is stable when stored in a sealed container at room temperature, away from direct light, ensuring that its high reactivity is retained.
The versatility and stability of Pivaloylacetonitrile CAS 59997-51-2 make it ideal for use in a variety of chemical manufacturing processes, especially in the fine chemical and pharmaceutical industries. Its high reactivity allows for the efficient synthesis of a wide range of valuable derivatives.
Pivaloylacetonitrile (English name: Pivaloylacetonitrile) is a critical intermediate for organic synthesis, with a CAS number of 59997-51-2, a molecular formula of C₇H₁₁NO, and a molecular weight of 125.168. Its molecular structure contains two reactive groups: cyano group (-C≡N) and carbonyl group (-C=O), with a core backbone of (CH₃)₃C-CO-CH₂-CN, which endows it with unique chemical reactivity. The product appears as a yellow-brown, white, or off-white crystalline powder, free of special pungent odors. Due to its structural stability and reaction selectivity, it serves as a key basic raw material in fields such as pharmaceuticals and fine chemicals.
The product has a well-defined melting point range (66-69℃, lit.), a boiling point of 236.0℃ under standard atmospheric pressure, and can be reduced to 125-126℃ under reduced pressure (29mmHg), facilitating purification via distillation. It has a flash point of 59.5℃ and low vapor pressure (only 0.0±0.4mmHg at 25℃), which prevents volatile accumulation during storage and operation, reducing safety risks. Additionally, the product is insoluble in water and has an octanol-water partition coefficient (LogP) of 0.55, with moderate polarity, making it suitable as a reaction intermediate in non-aqueous systems.
It maintains stable properties at room temperature and can be stored for long periods only if kept away from oxides, strong oxidants, strong alkalis, and nitrogen oxides. The storage conditions are simple: it only needs to be sealed and placed in a cool, dry, and well-ventilated area, without requiring special low-temperature or inert gas protection, thus reducing warehousing costs. Furthermore, the product has a polar surface area (PSA) of 40.86, with clear molecular polarity, enabling users to predict its compatibility with other reagents.
Although classified as Acute Toxicity - Oral Category 3 (GHS signal word: Danger), risks can be effectively avoided through standardized operations. Clear first-aid protocols (e.g., rinsing with soapy water and seeking medical attention in case of skin contact, and immediately calling a poison control center if ingested) and protective requirements provide clear guidelines for safe use in industrial production. Moreover, it poses only slight harm to the water environment, and compliant discharge is manageable.
As a high-value intermediate for organic synthesis, pivaloylacetonitrile is widely used in the following fields by virtue of the reactive groups in its molecule:
It can be used in the preparation of targeted drug intermediates, such as the synthesis of "p38 MAP kinase inhibitors" mentioned in literatures (this type of inhibitor is commonly used in the R&D of anti-inflammatory and anti-tumor drugs). Its cyano and carbonyl groups can serve as key reaction sites to realize structural modification and activity optimization of drug molecules.
It is suitable for iridium-catalyzed C-C bond formation reactions (e.g., the conversion of alcohol substrates in "hydrogen-borrowing reactions"), providing an efficient pathway for the synthesis of functional materials and specialty chemicals. Especially in the construction of complex molecular backbones, it can improve reaction selectivity and product purity.
It can be used as a precursor for nitrile derivatives to further synthesize downstream compounds such as 4,4-dimethyl-3-oxovaleric acid, which is applied in fields like coatings and auxiliaries, expanding the industrial value chain.
- Hazardous Goods Classification: UN Number 3439, categorized as Class 6.1 Toxic Substances, Packing Group III (slightly hazardous).
- Transportation Name: For land/sea transport: "NITRILES, TOXIC, SOLID, N.O.S. (containing 4,4-dimethyl-3-oxopentanenitrile)"; for air transport: "Nitriles, solid, toxic, n.o.s.".
- Transportation Taboos: Mixed loading and transportation with strong oxidants, strong alkalis, and nitrogen oxides are strictly prohibited. Transport vehicles must be equipped with ventilation equipment and fire-fighting appliances, and avoid exposure to sunlight and high-temperature environments. During loading and unloading, nitrile rubber gloves (thickness ≥0.11mm) and Class P2 respirators must be worn to prevent dust inhalation.
- Storage Environment: Seal in polyethylene or glass containers, and place in a cool (temperature ≤25℃), dry (relative humidity ≤60%), and well-ventilated warehouse, away from heat sources and ignition sources.
- Safety Management: The storage area must be locked and posted with warning signs of "Toxic Substances" and "No Eating or Drinking". The storage distance from incompatible substances such as oxidants and strong alkalis must be ≥10 meters to avoid cross-contamination. Regularly check the tightness of containers to prevent moisture absorption, caking, or leakage.
1. What is Pivaloylacetonitrile CAS 59997-51-2 used for?
Pivaloylacetonitrile CAS 59997-51-2 is mainly used as an organic synthesis intermediate. It plays a key role in the production of pharmaceuticals, agrochemicals and fine chemicals.
2. What are the properties of Pivaloylacetonitrile CAS 59997-51-2?
Pivaloylacetonitrile CAS 59997-51-2 is a highly active compound that is soluble in common organic solvents. It exists in a crystalline form with a distinctive odor. It is stable under proper storage conditions.
3. How is Pivaloylacetonitrile CAS 59997-51-2 produced?
The compound is synthesized through a controlled chemical process, ensuring high purity and consistency. It is manufactured under strict quality standards.
4. Is CAS 59997-51-2 Pivaloyl Acetonitrile safe to handle?
CAS 59997-51-2 Pivaloyl Acetonitrile should be handled with care and following proper safety procedures. Always use appropriate protective equipment and store the product in a cool, dry place.
5. Can I order Pivaloyl Acetonitrile CAS 59997-51-2 in bulk?
Yes, Jiangyin Trust offers bulk purchase options for Pivaloyl Acetonitrile CAS 59997-51-2 to meet industrial and research needs.
Pivaloylacetonitrile CAS 59997-51-2 is an important organic compound used primarily as an intermediate in chemical synthesis. It is highly reactive and plays a vital role in the production of pharmaceuticals, agrochemicals, and fine chemicals. This compound is a colorless to pale yellow liquid with a distinctive odor and is valued for its versatility and key role in the production of important chemical derivatives.
Pivaloylacetonitrile is insoluble in water and soluble in many organic solvents. Its vapor pressure is 0.0486 mmHg at 25°C and its pKa is estimated to be 10.25. This compound is stable when stored in a sealed container at room temperature, away from direct light, ensuring that its high reactivity is retained.
The versatility and stability of Pivaloylacetonitrile CAS 59997-51-2 make it ideal for use in a variety of chemical manufacturing processes, especially in the fine chemical and pharmaceutical industries. Its high reactivity allows for the efficient synthesis of a wide range of valuable derivatives.
Pivaloylacetonitrile (English name: Pivaloylacetonitrile) is a critical intermediate for organic synthesis, with a CAS number of 59997-51-2, a molecular formula of C₇H₁₁NO, and a molecular weight of 125.168. Its molecular structure contains two reactive groups: cyano group (-C≡N) and carbonyl group (-C=O), with a core backbone of (CH₃)₃C-CO-CH₂-CN, which endows it with unique chemical reactivity. The product appears as a yellow-brown, white, or off-white crystalline powder, free of special pungent odors. Due to its structural stability and reaction selectivity, it serves as a key basic raw material in fields such as pharmaceuticals and fine chemicals.
The product has a well-defined melting point range (66-69℃, lit.), a boiling point of 236.0℃ under standard atmospheric pressure, and can be reduced to 125-126℃ under reduced pressure (29mmHg), facilitating purification via distillation. It has a flash point of 59.5℃ and low vapor pressure (only 0.0±0.4mmHg at 25℃), which prevents volatile accumulation during storage and operation, reducing safety risks. Additionally, the product is insoluble in water and has an octanol-water partition coefficient (LogP) of 0.55, with moderate polarity, making it suitable as a reaction intermediate in non-aqueous systems.
It maintains stable properties at room temperature and can be stored for long periods only if kept away from oxides, strong oxidants, strong alkalis, and nitrogen oxides. The storage conditions are simple: it only needs to be sealed and placed in a cool, dry, and well-ventilated area, without requiring special low-temperature or inert gas protection, thus reducing warehousing costs. Furthermore, the product has a polar surface area (PSA) of 40.86, with clear molecular polarity, enabling users to predict its compatibility with other reagents.
Although classified as Acute Toxicity - Oral Category 3 (GHS signal word: Danger), risks can be effectively avoided through standardized operations. Clear first-aid protocols (e.g., rinsing with soapy water and seeking medical attention in case of skin contact, and immediately calling a poison control center if ingested) and protective requirements provide clear guidelines for safe use in industrial production. Moreover, it poses only slight harm to the water environment, and compliant discharge is manageable.
As a high-value intermediate for organic synthesis, pivaloylacetonitrile is widely used in the following fields by virtue of the reactive groups in its molecule:
It can be used in the preparation of targeted drug intermediates, such as the synthesis of "p38 MAP kinase inhibitors" mentioned in literatures (this type of inhibitor is commonly used in the R&D of anti-inflammatory and anti-tumor drugs). Its cyano and carbonyl groups can serve as key reaction sites to realize structural modification and activity optimization of drug molecules.
It is suitable for iridium-catalyzed C-C bond formation reactions (e.g., the conversion of alcohol substrates in "hydrogen-borrowing reactions"), providing an efficient pathway for the synthesis of functional materials and specialty chemicals. Especially in the construction of complex molecular backbones, it can improve reaction selectivity and product purity.
It can be used as a precursor for nitrile derivatives to further synthesize downstream compounds such as 4,4-dimethyl-3-oxovaleric acid, which is applied in fields like coatings and auxiliaries, expanding the industrial value chain.
- Hazardous Goods Classification: UN Number 3439, categorized as Class 6.1 Toxic Substances, Packing Group III (slightly hazardous).
- Transportation Name: For land/sea transport: "NITRILES, TOXIC, SOLID, N.O.S. (containing 4,4-dimethyl-3-oxopentanenitrile)"; for air transport: "Nitriles, solid, toxic, n.o.s.".
- Transportation Taboos: Mixed loading and transportation with strong oxidants, strong alkalis, and nitrogen oxides are strictly prohibited. Transport vehicles must be equipped with ventilation equipment and fire-fighting appliances, and avoid exposure to sunlight and high-temperature environments. During loading and unloading, nitrile rubber gloves (thickness ≥0.11mm) and Class P2 respirators must be worn to prevent dust inhalation.
- Storage Environment: Seal in polyethylene or glass containers, and place in a cool (temperature ≤25℃), dry (relative humidity ≤60%), and well-ventilated warehouse, away from heat sources and ignition sources.
- Safety Management: The storage area must be locked and posted with warning signs of "Toxic Substances" and "No Eating or Drinking". The storage distance from incompatible substances such as oxidants and strong alkalis must be ≥10 meters to avoid cross-contamination. Regularly check the tightness of containers to prevent moisture absorption, caking, or leakage.
1. What is Pivaloylacetonitrile CAS 59997-51-2 used for?
Pivaloylacetonitrile CAS 59997-51-2 is mainly used as an organic synthesis intermediate. It plays a key role in the production of pharmaceuticals, agrochemicals and fine chemicals.
2. What are the properties of Pivaloylacetonitrile CAS 59997-51-2?
Pivaloylacetonitrile CAS 59997-51-2 is a highly active compound that is soluble in common organic solvents. It exists in a crystalline form with a distinctive odor. It is stable under proper storage conditions.
3. How is Pivaloylacetonitrile CAS 59997-51-2 produced?
The compound is synthesized through a controlled chemical process, ensuring high purity and consistency. It is manufactured under strict quality standards.
4. Is CAS 59997-51-2 Pivaloyl Acetonitrile safe to handle?
CAS 59997-51-2 Pivaloyl Acetonitrile should be handled with care and following proper safety procedures. Always use appropriate protective equipment and store the product in a cool, dry place.
5. Can I order Pivaloyl Acetonitrile CAS 59997-51-2 in bulk?
Yes, Jiangyin Trust offers bulk purchase options for Pivaloyl Acetonitrile CAS 59997-51-2 to meet industrial and research needs.
