1-nitropyrene

• ChemBase ID: 9470
• Molecular Formular: C16H9NO2
• Molecular Mass: 247.24816
• Monoisotopic Mass: 247.06332853
• SMILES: [N+](=O)([O-])c1c2c3c4c(cc2)cccc4ccc3cc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• 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
• InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitropyrene
• IUPAC Traditional name: ccris 455
• Synonyms: 1-Nitropyrene; 1-Nitropyrene; 1-硝基芘

Database IDs

• CAS Number: 5522-43-0
• EC Number: 226-868-2
• MDL Number: MFCD00004138
• Beilstein Number: 1882811
• PubChem SID: 24897567; 24892216; 160972777
• PubChem CID: 21694
• CHEMBL: 167395
• Chemspider ID: 20390
• Wikipedia Title: 1-Nitropyrene

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.223912
• LogD (pH = 7.4): 4.223912
• Log P: 4.223912
• Polarizability: 31.476477 Å^3
• H Acceptors: 2
• H Donor: 0
• Molar Refractivity: 74.0473 cm^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.); 154-157°C
• Density: 1.422 g/mL

Safety Information

• Storage Warning: IRRITANT
• RTECS: UR2480000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36/37/39-45
• TSCA Listed: true
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 99%
• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C16H9NO2

DETAILS

Sigma Aldrich - N22959

Biochem/physiol Actions
Potent mutagen, carcinogen, environmental pollutant.
Packaging
1, 5 g in glass bottle

Sigma Aldrich - BCR305

Legal Information
BCR is a registered trademark of European Commission