UiO-66-Br

CAT: 0127-IN12390-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-IN12390-01Size:250 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1260119-02-5

Purity

97%

Chemical Information

UiO-66-Br

CAS Number	1260119-02-5
PubChem CID	163198452
IUPAC Name	hexakis(2-bromoterephthalate);tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
Molecular Formula	C48H22Br6O32Zr6
Molecular Weight	2137.4
Topological Polar Surface Area	490
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	6
Heavy Atom Count	92
Formal Charge	0
Complexity	1720

SMILES

C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])Br)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]

InChI

InChI=1S/6C8H5BrO4.4H2O.4O.6Zr/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;/h6*1-3H,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;/q;;;;;;;;;;4*-2;6*+4/p-16

InChIKey

NUYAANLFERTDSR-UHFFFAOYSA-A

Chemical Structure

2D Structure

CAS: 1260119-02-5

CID: 163198452

Formula: C48H22Br6O32Zr6

MW: 2137.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	2137.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	32
Rotatable Bond Count	6
Exact Mass	2134.94344
Monoisotopic Mass	2122.94764
Topological Polar Surface Area	490 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	1720
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	20
Compound Is Canonicalized	Yes

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OR1086425-01	BDE 66
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BUP17427	Br-Mmc
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012276	WM-34-66-BR-PK AB Labels
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abx085132-01	Br-PEG-Br
MD056056-8	Br-PEG8-Br
MD056056-12-01	Br-PEG12-Br
MD056056-4-01	Br-PEG4-Br
MD056056-3	Br-PEG3-Br
BA41291-01	A 66

UiO-66-Br

Chemical Information

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