CAS 81316-79-2 | Triphenylene, 2-nitro- | CAS Number 81316-79-2

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81316-79-2 | Triphenylene, 2-nitro-

CAS No: 81316-79-2 Catalog No: AG005LE1 MDL No:

Product Description

Catalog Number:

AG005LE1

Chemical Name:

Triphenylene, 2-nitro-

CAS Number:

81316-79-2

Molecular Formula:

C18H11NO2

Molecular Weight:

273.2854

IUPAC Name:

2-nitrotriphenylene

InChI:

InChI=1S/C18H11NO2/c20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12/h1-11H

InChI Key:

WFWCWFPGYUDATP-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1ccc2c(c1)c1ccccc1c1c2cccc1

Properties

Complexity:

405

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

273.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

273.291g/mol

Monoisotopic Mass:

273.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

45.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.7

Literature

Title	Journal
A DFT study of the vibrational spectra of 1-, and 2-nitrotriphenylene.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20091001
Environmental occurrence of nitrotriphenylene observed in airborne particulate matter.	Chemosphere 20010801