1,3-bis(4-chlorophenyl)urea

• ChemBase ID: 75228
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: Clc1ccc(cc1)NC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
• InChIKey: ZNQCSLYENQIUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00018541
• PubChem SID: 162040146
• PubChem CID: 94996

CALCULATED PROPERTIES

• Acid pKa: 11.510273
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.326744
• LogD (pH = 7.4): 4.3267126
• Log P: 4.3267446
• Molar Refractivity: 75.6624 cm^3
• Polarizability: 27.831932 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful