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
• 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