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N-Demethoxy Linuron-13C6

CAT: 0572-TRC-D231122-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D231122-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346603-94-8
Hazard Statement
No Data Available
Smiles
CNC(=O)N[13c]1[13cH][13cH][13c](Cl)[13c](Cl)[13cH]1
Molecular Formula
13C6 C2 H8 Cl2 N2 O
Molecular Weight
225.024
InChI
InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)/i2+1,3+1,4+1,5+1,6+1,7+1
Additionnal Information
IUPAC name: 1-(3,4-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-3-methylurea
Shipping Conditions
Room Temperature

Chemical Information

N-Demethoxy Linuron-13C6
CAS Number1346603-94-8
PubChem CID71315388
IUPAC Name1-(3,4-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-3-methylurea
Molecular FormulaC8H8Cl2N2O
Molecular Weight225.02
XLogP2.9
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity189
SMILES
CNC(=O)N[13C]1=[13CH][13C](=[13C]([13CH]=[13CH]1)Cl)Cl
InChI
InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)/i2+1,3+1,4+1,5+1,6+1,7+1
InChIKey
IDQHRQQSSQDLTR-WBJZHHNVSA-N
Chemical Structure
2D Structure
2D structure of N-Demethoxy Linuron-13C6
CAS: 1346603-94-8
CID: 71315388
Formula: C8H8Cl2N2O
MW: 225.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.02
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass224.0214973
Monoisotopic Mass224.0214973
Topological Polar Surface Area41.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity189
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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sc-391566CN-Demethoxy Linuron
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