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

• ChemBase ID: 250598
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(NC(=O)CCl)Nc1cc(c(cc1)C)C
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-7-3-4-9(5-8(7)2)13-11(16)14-10(15)6-12/h3-5H,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: YWEMANOFVYDQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103405-98-7
• MDL Number: MFCD07352315
• PubChem SID: 164306508
• PubChem CID: 7131278

CALCULATED PROPERTIES

• Acid pKa: 9.926179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4301894
• LogD (pH = 7.4): 2.4289293
• Log P: 2.4302056
• Molar Refractivity: 63.9992 cm^3
• Polarizability: 23.65787 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%