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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!
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Bulk Quote| IUPAC name | acetonitrile |
| canonical smiles | CC#N |
| inchi | InChI=1S/C2H3N/c1-2-3/h1H3 |
| inchi key | WEVYAHXRMPXWCK-UHFFFAOYSA-N |
| molecular formula | CH3CN |
| synonyms | |
| Compound Description |
| Molecular Weight: | 41.05 g/mol |
| XLogP3: | 0 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptor Count: | 1 |
| Rotatable Bond Count: | 0 |
| Exact Mass: | 41.026549100 g/mol |
| Monoisotopic Mass: | 41.026549100 g/mol |
| Topological Polar Surface Area: | 23.8 Ų |
| Heavy Atom Count: | 3 |
| Formal Charge: | 0 |
| Complexity: | 29.3 |
| Isotope Atom Count: | 0 |
| Defined Atom Stereocenter Count: | 0 |
| Undefined Atom Stereocenter Count: | 0 |
| Defined Bond Stereocenter Count: | 0 |
| Undefined Bond Stereocenter Count: | 0 |
| Covalently-Bonded Unit Count: | 1 |
| Compound Is Canonicalized: | Yes |
| hazard signal | Danger |
| hazard classes and categories | |
| precautionary statement codes | P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P370+P378, P403+P235, and P501 |
| hazard statements | |
| hazards summary | Acetonitrile has many uses, including as a solvent, for spinning fibers, and in lithium batteries. It is primarily found in air from automobile exhaust and manufacturing facilities. Acute (short-term) inhalation exposure results in irritation of mucous membranes. Chronic (long-term) exposure results in central nervous system effects, such as headaches, numbness, and tremors. No data are available on its carcinogenic effects in humans. EPA has classified it as a Group D, not classifiable as to human carcinogenicity.In subchronic animal studies, histopathological liver effects occur. In a human inhalation study, all five subjects detected the odor at 40 ppm, the initial concentration of the experiment. After two or three hours, some olfactory fatigue was observed. A fatality was reported in a worker who painted for 2 days in a confined space with a resin containing 30-40% acetonitrile. Cases have been reported of children developing symptoms of cyanide poisoning within hours of drinking acetonitrile-based artificial nail remover. In reproductive studies of experimental animals, acetonitrile causes fetal skeletal abnormalities. See NITRILES. |
