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6-Nitro-1-pyrenol-d8

CAT: 0572-TRC-N519987-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N519987-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2469736-26-1
Synonyms
1-Nitro-6-hydroxypyrene-d8; 1-Nitropyren-6-ol-d8; 6-Hydroxy-1-nitropyrene-d8;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC1=C([2H])C([2H])=C2C3=C1C([2H])=C([2H])C4=C([2H])C([2H])=C([N+]([O-])=O)C(C([2H])=C2[2H])=C43
Molecular Formula
C16HD8NO3
Molecular Weight
271.3
InChI
InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H/i1D,2D,3D,4D,5D,6D,7D,8D
Additionnal Information
IUPAC name: 6-nitropyren-2,3,4,5,7,8,9,10-d8-1-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

6-Nitro-1-pyrenol-d8
CAS Number2469736-26-1
PubChem CID139026078
IUPAC Name2,3,4,5,7,8,9,10-octadeuterio-6-nitropyren-1-ol
Molecular FormulaC16H9NO3
Molecular Weight271.30
XLogP4.5
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity407
SMILES
[2H]C1=C(C2=C(C(=C(C3=C2C4=C1C(=C(C(=C4C(=C3[2H])[2H])O)[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKey
MAVZUIFIVMZYMX-PGRXLJNUSA-N
Chemical Structure
2D Structure
2D structure of 6-Nitro-1-pyrenol-d8
CAS: 2469736-26-1
CID: 139026078
Formula: C16H9NO3
MW: 271.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight271.30
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass271.108457117
Monoisotopic Mass271.108457117
Topological Polar Surface Area66.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity407
Isotope Atom Count8
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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