1-(3-chloro-4-methylphenyl)-3,3-dimethylurea

• ChemBase ID: 126550
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: Clc1cc(NC(=O)N(C)C)ccc1C
• 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-dimethylurea
• IUPAC Traditional name: chlortoluron
• Synonyms: 3-(3-Chloro-4-methyl)-1,1-dimethylurea; Chlortoluron; N'-(3-Chloro-4-methylphenyl)-N,N-dimethyl-urea; 1,1-Dimethyl-3-(3-chloro-4-methylphenyl)urea; 1-(3-Chloro-4-methyl)-3,3-dimethylurea; 3-(3-Chloro-p-tolyl)-1,1-dimethylurea; Dicuran; Dicuran 500FL; Lentipur Flo; Lentipur Forte; N,N-Dimethyl-N'-(3-chloro-4-methylphenyl)urea; N-(3-Chloro-4-methylphenyl)-N',N'-dimethylurea; Syncuran; Tolurex; Chlorotoluron; Chlortoluron; 3-(3-Chloro-4-methylphenyl)-1,1-dimethylurea; N'-(3-氯-4-甲基苯基)-N,N-二甲基脲; 绿麦隆

Database IDs

• CAS Number: 15545-48-9
• EC Number: 239-592-2
• MDL Number: MFCD00018275
• Beilstein Number: 2647688
• PubChem SID: 162220882; 24868874
• PubChem CID: 27375
• Chemspider ID: 25472
• Wikipedia Title: Chlortoluron

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: 21.828154 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS7230000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-40-50/53
• Safety Statements: 26-36/37-46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H361-H410
• GHS Precautionary statements: P273-P281-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H13ClN2O

DETAILS

Sigma Aldrich - 45400

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C421600

Herbicide.

REFERENCES

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