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UiO 66

CAT: 0127-IN12474-05Size: 10 gDry Ice: NoHazardous: No
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CAT#:0127-IN12474-05Size:10 g
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CAS Number
1072413-89-8
Purity
97%

Chemical Information

Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CAS Number1072413-89-8
PubChem CID162533375
IUPAC Namebis(oxygen(2-));terephthalate;hexakis(zirconium(4+));tetrahydroxide
Molecular FormulaC48H28O30Zr6+4
Molecular Weight1632.0
Topological Polar Surface Area488
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count30
Rotatable Bond Count0
Heavy Atom Count84
Formal Charge4
Complexity158
SMILES
C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/6C8H6O4.4H2O.2O.6Zr/c6*9-7(10)5-1-2-6(4-3-5)8(11)12;;;;;;;;;;;;/h6*1-4H,(H,9,10)(H,11,12);4*1H2;;;;;;;;/q;;;;;;;;;;2*-2;6*+4/p-16
InChIKey
HUYKHXIPAICDQE-UHFFFAOYSA-A
Chemical Structure
2D Structure
2D structure of Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
CAS: 1072413-89-8
CID: 162533375
Formula: C48H28O30Zr6+4
MW: 1632.0
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1632.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count30
Rotatable Bond Count0
Exact Mass1629.496682
Monoisotopic Mass1623.494732
Topological Polar Surface Area488 Ų
Heavy Atom Count84
Formal Charge4
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count18
Compound Is CanonicalizedYes