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Linuron Impurity 1

CAT: 1596-AR-L07487-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
2327-02-8
Molecular Formula
C7H6Cl2N2O
Molecular Weight
205.04
API Name
Linuron

Chemical Information

Urea, (3,4-dichlorophenyl)-

Diuron-desdimethyl is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a member of phenylureas and a dichlorobenzene.

CAS Number2327-02-8
PubChem CID16854
IUPAC Name(3,4-dichlorophenyl)urea
Molecular FormulaC7H6Cl2N2O
Molecular Weight205.04
XLogP2.6
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
C1=CC(=C(C=C1NC(=O)N)Cl)Cl
InChI
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
CYESCLHCWJKRKM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Urea, (3,4-dichlorophenyl)-
CAS: 2327-02-8
CID: 16854
Formula: C7H6Cl2N2O
MW: 205.04
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight205.04
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass203.9857182
Monoisotopic Mass203.9857182
Topological Polar Surface Area55.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity177
Isotope Atom Count0
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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