1-Nitropyrene

• CAS: 5522-43-0
• Catalog Number: ACM5522430
• Category: Other Products
• Molecular Weight: 247.25
• Molecular Formula: C16H9NO2
• Synonyms: Pyrene, 1-nitro-
• IUPAC Name: 1-nitropyrene
• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
• InChI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
• InChI Key: ALRLPDGCPYIVHP-UHFFFAOYSA-N
• Melting Point: 152 °C
• Solubility: 4.77e-08 M;Very soluble in diethyl ether; soluble in ethanol and benzene at 15 °C; soluble in toluene and tetrahydrofluorenone.;In water, 0.0118 mg/l @ 25 °C
• Appearance: Yellow to Amber powder to crystal
• Application: 1-Nitropyrene is a synthetic, light-sensitive crystalline compound, mainly serving as a critical research tool for studying exposure to nitro-polycyclic aromatic hydrocarbons, particularly from diesel exhaust. As the most abundant nitro-polycyclic aromatic hydrocarbon emitted from diesel engines, 1-Nitropyrene holds significant importance due to its potent carcinogenic and mutagenic properties. It is primarily utilized in scientific investigations and analysis, offering insights into the health impacts of air pollution from combustion sources. The compound is a byproduct of incomplete combustion, found in both stationary sources and vehicle exhaust fumes. Although 1-Nitropyrene is not used commercially, it is available in various purities for research, enhancing understanding of its role as a carcinogenic agent and its potential utility as a chemical photosensitizer.
• Color/Form: Yellow needles or prisms from ethanol
• Complexity: 377
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
• Defined Atom Stereocenter Count: 0
• EC Number: 226-868-2
• Exact Mass: 247.0633
• Formal Charge: 0
• Hazard Statements: H372 : Causes damage to organs through prolonged or repeated exposure.H341 : Suspected of causing genetic defects.H350 : May cause cancer.H400 : Very toxic to aquatic life.H413 : May cause long lasting harmful effects to aquatic life.
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 19
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• LogP: 5.06 (LogP);log Kow= 5.06
• MDL Number: MFCD00004138
• Monoisotopic Mass: 247.0633
• NSC Number: 81340
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P273 : Avoid release to the environment.P260 : Do not breathe dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P202 : Do not handle until all safety precautions have been read and understood.P201 : Obtain special instructions before use.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P391 : Collect spillage.P308 + P313 : IF exposed or concerned: Get medical advice/ attention.P405 : Store locked up.
• Rotatable Bond Count: 0
• Signal Word: Danger
• Solubility In Water: Insoluble
• Stability: Photodecomposition to 2-propanol is readily induced by ultra-violet/ visible light.
• Topological Polar Surface Area: 45.8 Ų
• UNII: TD1665I8Q4
• XLogP3: 5
• XLogP3-AA: 5