1-(3,4-dichlorophenyl)-3-(2H3)methoxy-3-(2H3)methylurea

• ChemBase ID: 172338
• Molecular Formular: C9H10Cl2N2O2
• Molecular Mass: 249.0939
• Monoisotopic Mass: 248.01193293
• SMILES: c1c(c(cc(c1)NC(=O)N(OC)C)Cl)Cl
• Canonical SMILES: CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
• InChIKey: XKJMBINCVNINCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3-(^2H₃)methoxy-3-(^2H₃)methylurea
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3-(^2H₃)methoxy-3-(^2H₃)methylurea
• Synonyms: N'-(3,4-Dichlorophenyl)-N-methoxy-N-methyl-urea-d6; 1-(3,4-Dichlorophenyl)-3-methoxy-3-methylurea-d6; Afalon-d6; Afalon Inuron-d6; Alfalon-d6; Alfalone-d6; Aphalon-d6; Cephalon-d6; Du Pont 326-d6; Du Pont Herbicide 326-d6; Herbicide 326-d6; Linex-d6; Linurex-d6; Liron-d6; Lorex-d6; Lorox-d6; Methoxydiuron-d6; Linuron-d6

Database IDs

• PubChem SID: 164228248
• PubChem CID: 71749816

CALCULATED PROPERTIES

• Acid pKa: 11.938888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.683955
• LogD (pH = 7.4): 2.683943
• Log P: 2.683955
• Molar Refractivity: 60.3509 cm^3
• Polarizability: 22.769371 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSo; Methanol
• Apperance: White Solid
• Melting Point: 83-85°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - L468502

Labelled analog of a restricted use pesticide.

REFERENCES

• Bradford, D., et al.: Environ. Sci. Technol., 44, 4609 (2010)
• Trtic-Petrovic, T., et al.: Anal. Bioanal. Chem., 397, 2233 (2010)
• Stewart, C., et al.: Weed Biol. Man., 10, 40 (2010)