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2,2'-Dinitrodibenzyl

CAT: 0572-TRC-D479815-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479815-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16968-19-7
Synonyms
1,1'-(1,2-Ethanediyl)bis[2-nitrobenzene]; 2,2'-Dinitrobibenzyl; 1,2-Bis(o-nitrophenyl)ethane; 1,2-Di(o-nitrophenyl)ethane; Bis(o-nitrobenzyl); NSC 85868; o,o'-Dinitrodibenzyl
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccccc1CCc2ccccc2[N+](=O)[O-]
Molecular Formula
C14H12N2O4
Molecular Weight
272.26
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,2'-Dinitrobibenzyl
CAS Number16968-19-7
PubChem CID28168
IUPAC Name1-nitro-2-[2-(2-nitrophenyl)ethyl]benzene
Molecular FormulaC14H12N2O4
Molecular Weight272.26
XLogP3.8
Topological Polar Surface Area91.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity316
SMILES
C1=CC=C(C(=C1)CCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H,9-10H2
InChIKey
YBOZRPPSBVIHGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-Dinitrobibenzyl
CAS: 16968-19-7
CID: 28168
Formula: C14H12N2O4
MW: 272.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.26
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass272.07970687
Monoisotopic Mass272.07970687
Topological Polar Surface Area91.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity316
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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