1-(4-chlorophenyl)-3-methoxy-3-methylurea

• ChemBase ID: 128442
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: Clc1ccc(NC(=O)N(OC)C)cc1
• Canonical SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
• InChIKey: LKJPSUCKSLORMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methoxy-3-methylurea
• IUPAC Systematic name: 1-(4-chlorophenyl)-3-methoxy-3-methylurea
• IUPAC Traditional name: monolinuron
• Synonyms: Monolinuron; N′-(4-chlorophenyl)-N-methoxy-N-methylurea; Monolinuron; 绿谷隆

Database IDs

• CAS Number: 1746-81-2
• EC Number: 217-129-5
• MDL Number: MFCD00055264
• Beilstein Number: 2212523
• PubChem SID: 24869092; 162222749
• PubChem CID: 15629
• Chemspider ID: 14868
• KEGG ID: C18794
• MeSH Name: Monolinuron
• Unique Ingredient Identifier: 6KJJ4XAD6M
• Wikipedia Title: Monolinuron

CALCULATED PROPERTIES

• Acid pKa: 12.118538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0799103
• LogD (pH = 7.4): 2.0799024
• Log P: 2.0799103
• Molar Refractivity: 55.5461 cm^3
• Polarizability: 20.7962 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.735 g/L in water
• Melting Point: 80–83°C
• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: YS6425000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-48/22-50/53
• Safety Statements: 22-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H373-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H11ClN2O2

DETAILS

Sigma Aldrich - 45590

Legal Information
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