1-(4-chlorophenyl)-3-(trichloroethenyl)urea

• ChemBase ID: 80987
• Molecular Formular: C9H6Cl4N2O
• Molecular Mass: 299.96874
• Monoisotopic Mass: 297.92342354
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H6Cl4N2O/c10-5-1-3-6(4-2-5)14-9(16)15-8(13)7(11)12/h1-4H,(H2,14,15,16)
• InChIKey: FWSJZQZXKRGOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(trichloroethenyl)urea
• Synonyms: N-(4-chlorophenyl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00119701
• PubChem SID: 162068106
• PubChem CID: 2776831

CALCULATED PROPERTIES

• Acid pKa: 11.731992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.7755451
• LogD (pH = 7.4): 3.7755275
• Log P: 3.7755454
• Molar Refractivity: 88.2412 cm^3
• Polarizability: 25.57486 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true