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

• ChemBase ID: 43708
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C11H15ClN2O/c1-8-3-4-10(9(2)7-8)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
• InChIKey: BXESVXHFYWTPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-(2,4-dimethylphenyl)urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-(2,4-dimethylphenyl)urea
• Synonyms: N-(2-Chloroethyl)-N'-(2,4-dimethylphenyl)urea

Database IDs

• MDL Number: MFCD00444204
• PubChem SID: 162048471
• PubChem CID: 3523624

CALCULATED PROPERTIES

• Acid pKa: 14.172757
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7924194
• LogD (pH = 7.4): 2.7924192
• Log P: 2.7924194
• Molar Refractivity: 63.9201 cm^3
• Polarizability: 23.542473 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%