1, 8-Dinitropyrene

CAT: 1596-AR-P03280-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P03280-03Size:50 Units

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CAS Number

42397-65-9

Synonyms

1,8-dinitropyrene

Molecular Formula

C16H8N2O4

Molecular Weight

292.25

API Name

Pyrene

Chemical Information

1,8-Dinitropyrene

1,8-Dinitropyrene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number	42397-65-9
PubChem CID	39185
IUPAC Name	1,8-dinitropyrene
Molecular Formula	C16H8N2O4
Molecular Weight	292.24
XLogP	4.7
Topological Polar Surface Area	91.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	22
Formal Charge	0
Complexity	442

SMILES

C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]

InChI

InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H

InChIKey

BLYXNIHKOMELAP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42397-65-9

CID: 39185

Formula: C16H8N2O4

MW: 292.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.24
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	292.04840674
Monoisotopic Mass	292.04840674
Topological Polar Surface Area	91.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-E08784-01	1,8-Cineole
AR-C08611-01	8-Cyclohexadecen-1-one
AR-E58361-01	8- (1-Hydroxyethyl) Etodolac
AR-C07668-01	1,8-Cineole-d6
AR-P30261-01	Palonosetron 8-Hydroxy 1-Carboxamide
AR-M02867-01	4,8-Dimethyl-1-nonanol
AR-I01666-01	8-isopropyl-8-azabicyclo[3.2.1]octan-3-ol
AR-R01416-01	8-methyl-8-azabicyclo[3.2.1]octane-3-thiol
AR-D07182-01	1,2,3,7,8-Pentachlorodibenzodioxin
AR-C07666-01	2-Alpha-Hydroxy 1,8-Cineole

Catalog	Name
TRC-D432550-5MG	1,3-Dinitropyrene +1,6-Dinitropyrene + 1,8-Dinitropyrene
sc-223126A	1,8-Dinitropyrene
TRC-D480270-5MG	1,8-Dinitropyrene (90%)
TRC-D480272-10MG	1,8-Dinitropyrene-d8
411512-01	1,8-Dinitropyrene-d8 discontinued
CS-O-55050	1,6-Dinitropyrene
sc-222982	1,3-Dinitropyrene
REPAH3104	PAH Std 13-Dinitropyrene 100ug/mL in Toluene - 1ML
REPAH3106	PAH Std 18-Dinitropyrene 100ug/mL in Toluene - 1ML
REPAH3105	PAH Std 16-Dinitropyrene 100ug/mL in Toluene - 1ML