3-(2-chlorobenzoyl)-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 157865
• Molecular Formular: C15H10ClF3N2O3
• Molecular Mass: 358.6997096
• Monoisotopic Mass: 358.03320453
• SMILES: c1ccc(c(c1)C(=O)NC(=O)Nc1ccc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
• InChIKey: XAIPTRIXGHTTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzoyl)-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-(2-chlorobenzoyl)-1-[4-(trifluoromethoxy)phenyl]urea
• Synonyms: Triflumuron; 杀铃脲

Database IDs

• CAS Number: 64628-44-0
• EC Number: 264-980-3
• MDL Number: MFCD00072496
• Beilstein Number: 2776684
• PubChem SID: 162252001; 24861731
• PubChem CID: 47445

CALCULATED PROPERTIES

• Acid pKa: 7.196895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7466455
• LogD (pH = 7.4): 4.3486753
• Log P: 4.7553496
• Molar Refractivity: 77.7092 cm^3
• Polarizability: 29.711264 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CV2474000
• German water hazard class: 2
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H330
• GHS Precautionary statements: P260-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H10ClF3N2O3

DETAILS

Sigma Aldrich - 35029

Legal Information
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