1-Nitropyrene
Catalog Number
ACM5522430
CAS
5522-43-0
IUPAC Name
1-nitropyrene
Synonyms
Pyrene, 1-nitro-
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.
Molecular Weight
247.25
Molecular Formula
C16H9NO2
Product Information
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
Purity
>98.0%(GC)
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
Complexity
377
Exact Mass
247.0633
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.
Heavy Atom Count
19
Hydrogen Bond Acceptor Count
2
Hydrogen Bond Donor Count
0
MDL Number
MFCD00004138
Monoisotopic Mass
247.0633
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.
Reaxys Registry Number
1882811
Rotatable Bond Count
0
Signal Word
Danger
Solubility In Water
Insoluble
Topological Polar Surface Area
45.8 Ų
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