- Assay (HPLC): ≥98.0% (reagent grade/common industrial grade); ≥99.0% (high-purity grade)[2][6]
- Appearance: White to off-white crystalline powder, no obvious impurities
- Loss on Drying: ≤0.5%
- Residue on Ignition: ≤0.1%
- Heavy Metal (as Pb): ≤10 ppm
- Single Impurity: ≤0.2%
- Total Impurity: ≤1.0%
- Melting Point: 127–133 ℃ (lit.)
- Identification: Positive by Mass and NMR detection
- Water Content (Karl Fischer): ≤0.3%
Applications
CAS 120511-72-0 is an important aromatic nitrile organic intermediate, with unique functional group combinations (two cyano groups and five methyl groups) and good chemical reactivity, mainly used in pharmaceutical synthesis, organic synthesis and analytical testing fields[1][8]. Its core application is in the field of pharmaceutical synthesis, as a key intermediate related to the synthesis of anastrozole—a third-generation aromatase inhibitor widely used in the treatment and prevention of hormone receptor-positive breast cancer[4][7]. The cyano groups in its molecular structure can undergo reduction, hydrolysis and other reactions, providing flexible structural modification sites for the synthesis of target pharmaceutical molecules, and the methyl groups can regulate the lipophilicity and metabolic stability of the target product, improving the efficacy and pharmacokinetic properties of the drug[7][8]. In the field of organic synthesis, it can be used as a nitrile-containing intermediate to participate in the synthesis of complex organic molecules, and can be further modified to prepare various functional derivatives, which are widely used in the synthesis of fine chemicals, dyes and other products[8]. In addition, it can be used as a standard substance in analytical testing, used for qualitative and quantitative detection of aromatic nitrile compounds in environmental samples and industrial products, ensuring the accuracy and reliability of detection results. It also has potential application value in the research of chemical reaction mechanisms, especially in the research of cyano group reaction characteristics and aromatic derivative synthesis reactions, providing a basis for the innovation and optimization of chemical synthesis technology[8].
Safety Information
- Hazard Category: Irritant (GHS hazard symbol: GHS07; hazard statements: H315, H319, H335); as an aromatic nitrile compound, it has slight irritation and no obvious acute toxicity (referring to the properties of high molecular weight nitrile compounds)[8]
- Hazards: It is slightly irritating to the skin and eyes; direct skin contact may cause slight redness, itching and dryness, and long-term contact may lead to skin dryness and chapping. Eye contact may cause conjunctival hyperemia, burning sensation and mild corneal irritation, which may cause persistent discomfort if not treated in time. Inhalation of dust may cause respiratory tract discomfort such as cough and chest tightness, especially for people with respiratory system diseases, which may aggravate symptoms. There is no obvious acute toxicity, but accidental ingestion may cause gastrointestinal discomfort such as nausea, vomiting, abdominal pain and diarrhea; long-term large-scale contact may cause potential harm to the body[8].
- Operation Precautions: All operations shall be carried out in a well-ventilated environment; operators shall wear nitrile gloves, protective clothing, safety goggles and dust mask to avoid direct contact, inhalation of dust and accidental ingestion. Do not eat, drink or smoke during operation; clean the face and hands thoroughly after operation. The operation area shall be equipped with emergency rescue equipment and first aid drugs; avoid contact with strong oxidants, strong acids and strong bases to prevent chemical reactions and generate harmful substances. It is only used for research and development and industrial purposes, and shall not be used for pharmaceuticals, household products and other purposes without professional processing.
- Storage & Transportation Requirements: It shall be stored in a sealed HDPE barrel or cardboard barrel (lined with plastic bag); stored in a cool, dry and well-ventilated place at room temperature, protected from light and moisture; locked and stored, and only accessible to qualified or authorized personnel. Transportation shall avoid violent vibration, sun exposure and moisture; it shall be transported in accordance with the regulations of general chemicals, and shall not be mixed with food, feed, oxidants, strong acids and strong bases. Common packaging specifications include 250mg, 1g, 5g, 25g, 100g, which can meet the needs of laboratory, small-scale production and industrial application[2].
- Waste Disposal: Waste residues and contaminated packaging shall be disposed of in strict accordance with the management regulations of hazardous chemicals, and shall not be directly discharged into water bodies, soil or sewers to avoid environmental pollution. The waste shall be collected and treated by professional hazardous waste disposal institutions in accordance with relevant regulations; when disposing, it shall be properly contained to prevent leakage.
- First Aid Measures: In case of skin contact, immediately take off contaminated clothes, rinse thoroughly with plenty of soapy water and clean water for at least 15 minutes, and seek medical advice if there is discomfort; in case of eye contact, rinse with plenty of water for at least 15 minutes (take off contact lenses if worn) and seek medical advice in time; in case of accidental ingestion, do not induce vomiting, give 1-2 cups of warm water, and seek medical treatment immediately with the product label; in case of inhalation discomfort, move to a well-ventilated place, rest and keep warm, and seek medical advice if symptoms persist.
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