3-(2H3)methyl-3-methyl-1-[4-(propan-2-yl)phenyl]urea

• ChemBase ID: 171614
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1c(ccc(c1)NC(=O)N(C)C)C(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(cc1)C(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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl-3-methyl-1-[4-(propan-2-yl)phenyl]urea
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3-(^2H₃)methyl-3-methylurea
• Synonyms: N,N-(Dimethyl-d3)-N'-[4-(1-methylethyl)phenyl]urea; N,N-(Dimethyl-d3)-N'-(4-isopropylphenyl)urea; 3-p-Cumenyl-1,1-dimethylurea-d3; 3-(4-Isopropylphenyl)-1,1-dimethylurea-d3; Alon-d3; Arelon R-d3; CGA 18731-d3; CL 12150-d3; DPX 6774-d3; Graminon-d3; HOE 16410-d3; Harpun-d3; Izoturon-d3; Protugan-d3; Tolkan-d3; Isoproturon-d3

Database IDs

• CAS Number: 352438-80-3
• PubChem SID: 164227524
• PubChem CID: 45039612

CALCULATED PROPERTIES

• Acid pKa: 13.785342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.569772
• LogD (pH = 7.4): 2.5697718
• Log P: 2.569772
• Molar Refractivity: 63.5819 cm^3
• Polarizability: 23.629923 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 152-154°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I874502

Labelled Isoproturon. Pre-and post-emergence herbicide for control of annual grasses and broad-leaved weeds. Herbicide.

REFERENCES

• Fournier, J.-C., et al.: Chemosphere, 4, 207 (1975)
• Gonzales, P., et al.: Weed Res., 23, 39 (1975)