3-(2-chloropropanoyl)-1-phenylurea

• ChemBase ID: 252311
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N(C(=O)Nc1ccccc1)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)NC(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C10H11ClN2O2/c1-7(11)9(14)13-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14,15)
• InChIKey: RJRZEHLMIFTDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-phenylurea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-phenylurea
• Synonyms: N-(anilinocarbonyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD08444278
• PubChem SID: 164308221
• PubChem CID: 16227163

CALCULATED PROPERTIES

• Acid pKa: 9.895152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9721097
• LogD (pH = 7.4): 1.9707563
• Log P: 1.972127
• Molar Refractivity: 58.4107 cm^3
• Polarizability: 21.977758 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%