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2-Nitrophenol-13C6

CAT: 0572-TRC-N496908-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N496908-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1675732-68-9
Hazard Statement
No Data Available
Smiles
O=[N]([13C]([13CH]=[13CH][13CH]=[13CH]1)=[13C]1O)=O
Molecular Formula
¹³C6H5NO3
Molecular Weight
145.06
InChI
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
Additionnal Information
IUPAC name: 2-nitrophenol-13C6
Shipping Conditions
Room Temperature

Chemical Information

2-Nitrophenol-13C6
CAS Number1675732-68-9
PubChem CID76972958
IUPAC Name6-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
Molecular FormulaC6H5NO3
Molecular Weight145.065
XLogP1.8
Topological Polar Surface Area66.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity131
SMILES
[13CH]1=[13CH][13CH]=[13C]([13C](=[13CH]1)[N+](=O)[O-])O
InChI
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
IQUPABOKLQSFBK-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitrophenol-13C6
CAS: 1675732-68-9
CID: 76972958
Formula: C6H5NO3
MW: 145.065
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.065
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass145.04707203
Monoisotopic Mass145.04707203
Topological Polar Surface Area66.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count6
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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