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

• ChemBase ID: 158369
• Molecular Formular: C9H10Cl2N2O2
• Molecular Mass: 249.0939
• Monoisotopic Mass: 248.01193293
• SMILES: CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC
• 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-methoxy-3-methylurea
• IUPAC Traditional name: linuron
• Synonyms: N'-(3,4-Dichlorophenyl)-N-methoxy-N-methyl-urea; 1-(3,4-Dichlorophenyl)-3-methoxy-3-methylurea; Afalon; Afalon inuron; Alfalon; Alfalone; Aphalon; Cephalon; Du Pont 326; Du Pont Herbicide 326; Herbicide 326; Linex; Linurex; Liron; Lorex; Lorox; Methoxydiuron; Linuron; Linuron; Linuron solution; 利谷隆; 利谷隆 溶液

Database IDs

• CAS Number: 330-55-2
• EC Number: 200-659-6; 206-356-5
• MDL Number: MFCD00055249
• Beilstein Number: 2128725
• PubChem SID: 162252505
• PubChem CID: 9502

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: 22.769358 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: YS9100000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1230; 3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 61-22-40-48/22-50/53-62
• Safety Statements: 53-45-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H351-H360Df-H373-H410
• GHS Precautionary statements: P201-P273-P281-P308 + P313-P501; P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C9H10Cl2N2O2

DETAILS

Sigma Aldrich - 36141

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

Sigma Aldrich - 45868

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

Toronto Research Chemicals - L468500

Selective pre- and post-emergence herbicide. 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)