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(2,6-Dinitro-1,4-Phenylene) Dimethanol

CAT: 0127-OR1026838-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1026838-01Size:1 g
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CAS Number
171809-19-1
Synonyms
[4- (hydroxymethyl) -3,5-dinitrophenyl]methanol
Purity
98%
Smiles
C1=C(C=C(C(=C1[N+](=O)[O-])CO)[N+](=O)[O-])CO

Chemical Information

1,4-Benzenedimethanol, 2,6-dinitro-
CAS Number171809-19-1
PubChem CID10955309
IUPAC Name[4-(hydroxymethyl)-3,5-dinitrophenyl]methanol
Molecular FormulaC8H8N2O6
Molecular Weight228.16
XLogP-0.2
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity249
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])CO)[N+](=O)[O-])CO
InChI
InChI=1S/C8H8N2O6/c11-3-5-1-7(9(13)14)6(4-12)8(2-5)10(15)16/h1-2,11-12H,3-4H2
InChIKey
QQASUCLSXQHIJQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Benzenedimethanol, 2,6-dinitro-
CAS: 171809-19-1
CID: 10955309
Formula: C8H8N2O6
MW: 228.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.16
XLogP3-0.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass228.03823598
Monoisotopic Mass228.03823598
Topological Polar Surface Area132 Ų
Heavy Atom Count16
Formal Charge0
Complexity249
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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