1-(3-chloro-4-methylphenyl)-3,3-bis(2H3)methylurea

• ChemBase ID: 164670
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(cc(c(cc1)C)Cl)NC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
• InChIKey: JXCGFZXSOMJFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-3,3-bis(^2H₃)methylurea
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-3,3-bis(^2H₃)methylurea
• Synonyms: N'-(3-Chloro-4-methylphenyl)-N,N-(dimethyl-d6)urea; 1,1-(Dimethyl-d6)-3-(3-chloro-4-methylphenyl)urea; 1-(3-Chloro-4-methyl)-3,3-(dimethy-d6)lurea; 3-(3-Chloro-p-tolyl)-1,1-(dimethyl-d6)urea; Dicuran-d6; Lentipur Flo-d6; Lentipur Forte-d6; N,N-(Dimethyl-d6)-N'-(3-chloro-4-methylphenyl)urea; N-(3-Chloro-4-methylphenyl)-N',N'-(dimethyl-d6)urea; Syncuran-d6; Tolurex-d6; Chlorotoluron-d6

Database IDs

• CAS Number: 1219803-48-1
• PubChem SID: 162258805
• PubChem CID: 71314820

CALCULATED PROPERTIES

• Acid pKa: 13.533439
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4422288
• LogD (pH = 7.4): 2.4422286
• Log P: 2.4422288
• Molar Refractivity: 59.2371 cm^3
• Polarizability: 21.828186 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 147-150°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C421602

Labelled Chlorotoluron (C421600). Herbicide.

REFERENCES

• Nelieu, S., et al.: Environ. Toxicol. Chem., 29, 2644 (2010)
• Aguilera-Luiz, M., et al.: Anal. Bioanal. Chem., 399, 2863 (2010)