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

• ChemBase ID: 43688
• Molecular Formular: C10H10ClF3N2O2
• Molecular Mass: 282.6468096
• Monoisotopic Mass: 282.03828991
• SMILES: c1c(ccc(c1)NC(=O)NCCCl)OC(F)(F)F
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O2/c11-5-6-15-9(17)16-7-1-3-8(4-2-7)18-10(12,13)14/h1-4H,5-6H2,(H2,15,16,17)
• InChIKey: INDNESARYZABGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-[4-(trifluoromethoxy)phenyl]urea
• Synonyms: N-(2-Chloroethyl)-N'-[4-(trifluoromethoxy)phenyl]urea; N-(2-Chloroethyl)-N'-[4-(trifluoromethoxy)phenyl]-urea

Database IDs

• MDL Number: MFCD08689716
• PubChem SID: 162048451
• PubChem CID: 18526146

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.917953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1966882
• LogD (pH = 7.4): 3.196688
• Log P: 3.1966882
• Molar Refractivity: 56.908 cm^3
• Polarizability: 22.136763 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%