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Substance Name: 1-Nitropyrene
RN: 5522-43-0
UNII: TD1665I8Q4
InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N

Molecular Formula

  • C16-H9-N-O2

Molecular Weight

  • 247.252
 

Classification Codes

Classification Codes

  • Mutagens
  • Mutation Data
  • Noxae
  • Tumor Data

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 2B
  • Reasonably Anticipated to be a Carcinogen
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Names and Synonyms

Name of Substance

  • 1-Nitropyrene

Synonyms

  • 1-Nitropyrene
  • 3-Nitropyrene
  • 4-05-00-02471 (Beilstein Handbook Reference)
  • BRN 1882811
  • CCRIS 455
  • EINECS 226-868-2
  • HSDB 6980
  • NSC 81340
  • UNII-TD1665I8Q4

Systematic Names

  • 1-Nitropyrene
  • Pyrene, 1-nitro-

Superlist Names

  • 1-Nitropyrene
  • 1-Nitropyrene [Nitroarenes]
  • 1-Nitropyrene [Polycyclic aromatic compounds]

Registry Numbers

CAS Registry Number

  • 5522-43-0

FDA UNII

  • TD1665I8Q4

System Generated Number

  • 0005522430

Structure Descriptors

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

Smiles

c12c3c4ccc1c(ccc2ccc3ccc4)[N+](=O)[O-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 155 deg C   EXP
log P (octanol-water) 5.06 (none)   EXP
Water Solubility 0.0118 mg/L 25 EXP
Vapor Pressure 5.52E-08 mm Hg 25 EST
Henry's Law Constant 3.27E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.25E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.