CAS 5522-43-0 1-Nitropyrene - Materials / Alfa Chemistry

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1-Nitropyrene

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Catalog Number

ACM5522430

CAS Number

5522-43-0

Product Name

1-Nitropyrene

Structure

Category

Small Molecule Semiconductor Building Blocks; Electroluminescence Materials

Synonyms

Pyrene, 1-nitro-

IUPAC Name

1-nitropyrene

Molecular Weight

247.25

Molecular Formula

C16H9NO2

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

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

Defined Atom Stereocenter Count

EC Number

226-868-2

Exact Mass

247.0633

Formal Charge

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

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Log P

5.06 (LogP);log Kow= 5.06

MDL Number

MFCD00004138

MeSH Entry Terms

1-nitropyrene;3-nitropyrene

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

Signal Word

Danger

Stability

Photodecomposition to 2-propanol is readily induced by ultra-violet/ visible light.

Topological Polar Surface Area

45.8 Å²

UNII

TD1665I8Q4

XLogP3

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