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1,2-Dimethoxy-4,5-dinitrobenzene

CAT: 0127-OR28313-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR28313-01Size:1 g
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CAS Number
3395-03-7
MDL Number
MFCD00082695
Purity
=95%
Smiles
COc1cc(c(cc1OC)[N+](=O)[O-])[N+](=O)[O-]

Chemical Information

1,2-Dimethoxy-4,5-dinitrobenzene
CAS Number3395-03-7
PubChem CID222989
IUPAC Name1,2-dimethoxy-4,5-dinitrobenzene
Molecular FormulaC8H8N2O6
Molecular Weight228.16
XLogP1.5
Topological Polar Surface Area110
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity245
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
InChIKey
WFDHPWTYKOAFBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dimethoxy-4,5-dinitrobenzene
CAS: 3395-03-7
CID: 222989
Formula: C8H8N2O6
MW: 228.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.16
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass228.03823598
Monoisotopic Mass228.03823598
Topological Polar Surface Area110 Ų
Heavy Atom Count16
Formal Charge0
Complexity245
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TRC-D460675-5G1,2-Dimethoxy-4,5-dinitrobenzene
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KDA686971,2-difluoro-4,5-dinitrobenzene
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