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Isoproturon

CAT: 0127-OR1079277-03Size: 25 gDry Ice: NoHazardous: No
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CAS Number
34123-59-6
Synonyms
3- (4-Isopropylphenyl) -1,1-dimethylurea
MDL Number
MFCD00078684
Purity
>98.0%
Smiles
CC (C) C1=CC=C (C=C1) NC (=O) N (C) C

Chemical Information

Isoproturon

Isoproturon is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an agrochemical, a xenobiotic and an environmental contaminant.

CAS Number34123-59-6
PubChem CID36679
IUPAC Name1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
Molecular FormulaC12H18N2O
Molecular Weight206.28
XLogP2.9
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity206
SMILES
CC(C)C1=CC=C(C=C1)NC(=O)N(C)C
InChI
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
InChIKey
PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoproturon
CAS: 34123-59-6
CID: 36679
Formula: C12H18N2O
MW: 206.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.28
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass206.141913202
Monoisotopic Mass206.141913202
Topological Polar Surface Area32.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity206
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

Alternative Products

CatalogName
HY-B1859-01Isoproturon
TRC-I874504-5MGIsoproturon-d6
S-3945Isoproturon - 1ML
TRC-I874502-1MGIsoproturon-d3
sc-491421Isoproturon-13C6
HY-B1859RIsoproturon (Standard)
HY-B1859S2Isoproturon-d6-1
AR-I04120-01N-Nitroso Isoproturon
MBS5781803Isoproturon-diflufenican mixt.
RM-I689001-01Isoproturon Impurity 1

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