1-(3,4-dichlorophenyl)-3-methylurea

• ChemBase ID: 165782
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: c1c(c(cc(c1)NC(=O)NC)Cl)Cl
• Canonical SMILES: CNC(=O)Nc1ccc(c(c1)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)
• InChIKey: IDQHRQQSSQDLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3-methylurea
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3-methylurea
• Synonyms: N-(3,4-Dichlorophenyl)-N'-methylurea; 1-(3,4-Dichlorophenyl)-3-methylurea; 1-Methyl-3-(3,4-dichlorophenyl)urea; 3,4-DCPMU; 3-(3,4-Dichlorophenyl)-1-methylurea; DCPMU; Monomethyldiuron; N-Demethoxylinuron; N-Methyl-N'-(3,4-dichlorophenyl)urea; N-Demethoxy Linuron

Database IDs

• CAS Number: 3567-62-2
• PubChem SID: 162259915
• PubChem CID: 19113

CALCULATED PROPERTIES

• Acid pKa: 13.313254
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.309176
• LogD (pH = 7.4): 2.3091755
• Log P: 2.309176
• Molar Refractivity: 54.104 cm^3
• Polarizability: 20.19783 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231120

A metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.

REFERENCES

• Field, J., et al.: J. Agric. Food Chem., 45, 3897 (1997)