3-NITROPERYLENE

Molecule structure of 3-Nitroperylene (CAS NO.20589-63-3) :

IUPAC Name: 3-nitroperylene 
Molecular Weight: 297.30684 g/mol
Molecular Formula: C₂₀H₁₁NO₂ 
Density: 1.429 g/cm³ 
Boiling Point: 533.5 °C at 760 mmHg 
Flash Point: 265.4 °C
Index of Refraction: 1.901
Molar Refractivity: 96.85 cm³
Molar Volume: 207.9 cm³
Polarizability: 38.39*10^-24 cm³
Surface Tension: 73.5 dyne/cm 
Enthalpy of Vaporization: 77.92 kJ/mol
Vapour Pressure: 6.33E-11 mmHg at 25 °C 
XLogP3: 6.1
H-Bond Acceptor: 2
Exact Mass: 297.078979
MonoIsotopic Mass: 297.078979
Topological Polar Surface Area: 43.1
Heavy Atom Count: 23
Complexity: 487
Canonical SMILES: C1=CC2=C3C(=C1)C4=C5C(=CC=C4)C(=CC=C5C3=CC=C2)[N+](=O)[O-]
InChI: InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H
InChIKey of 3-Nitroperylene (CAS NO.20589-63-3) : QZJXXFWGAGHMGG-UHFFFAOYSA-N

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 313.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 313.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 313.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Mutation data reported. Questionable carcinogen. When heated to decomposition it emits toxic vapors of NO_x.

 3-Nitroperylene (CAS NO.20589-63-3)  is also called 4-05-00-02690 (Beilstein Handbook Reference) ; BRN 1888364 ; CCRIS 4148 ; Perylene, 3-nitro- .