1,3-bis(3,4-dichlorophenyl)urea

• ChemBase ID: 75227
• Molecular Formular: C13H8Cl4N2O
• Molecular Mass: 350.02742
• Monoisotopic Mass: 347.93907361
• SMILES: Clc1c(ccc(c1)NC(=O)Nc1cc(c(cc1)Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl4N2O/c14-9-3-1-7(5-11(9)16)18-13(20)19-8-2-4-10(15)12(17)6-8/h1-6H,(H2,18,19,20)
• InChIKey: ZDPIZPXVHVYTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(3,4-dichlorophenyl)urea
• IUPAC Traditional name: 1,3-bis(3,4-dichlorophenyl)urea
• Synonyms: 3,3',4,4'-Tetrachlorocarbanilide; 1,3-Bis(3,4-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD00171464
• PubChem SID: 162040145
• PubChem CID: 95783

CALCULATED PROPERTIES

• Acid pKa: 11.345245
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.5348334
• LogD (pH = 7.4): 5.534787
• Log P: 5.534834
• Molar Refractivity: 85.272 cm^3
• Polarizability: 31.75255 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful