3-(2-chloroacetyl)-1-(2,4-dimethylphenyl)urea

• ChemBase ID: 236468
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(NC(=O)CCl)Nc1c(cc(cc1)C)C
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-7-3-4-9(8(2)5-7)13-11(16)14-10(15)6-12/h3-5H,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: IQRUGDDTVXVWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(2,4-dimethylphenyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(2,4-dimethylphenyl)urea
• Synonyms: 2-chloro-N-{[(2,4-dimethylphenyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06345732
• PubChem SID: 164292378
• PubChem CID: 2117406

CALCULATED PROPERTIES

• Acid pKa: 9.92582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4301894
• LogD (pH = 7.4): 2.4289281
• Log P: 2.4302056
• Molar Refractivity: 63.9992 cm^3
• Polarizability: 23.658457 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%