1,3-bis(3,5-dichlorophenyl)urea

• ChemBase ID: 255993
• Molecular Formular: C13H8Cl4N2O
• Molecular Mass: 350.02742
• Monoisotopic Mass: 347.93907361
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)Cl)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl4N2O/c14-7-1-8(15)4-11(3-7)18-13(20)19-12-5-9(16)2-10(17)6-12/h1-6H,(H2,18,19,20)
• InChIKey: VKVJIWVUYNTBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(3,5-dichlorophenyl)urea
• IUPAC Traditional name: 1,3-bis(3,5-dichlorophenyl)urea
• Synonyms: N,N'-bis(3,5-dichlorophenyl)urea

Database IDs

• MDL Number: MFCD01566238
• PubChem SID: 164311903
• PubChem CID: 595311

CALCULATED PROPERTIES

• Acid pKa: 11.12805
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.534833
• LogD (pH = 7.4): 5.5347567
• Log P: 5.534834
• Molar Refractivity: 85.272 cm^3
• Polarizability: 31.706324 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.32

Product Information

• Purity: 95%