3-(2-chloroethyl)-1-(4-methoxyphenyl)urea

• ChemBase ID: 43689
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(Nc1ccc(cc1)OC)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C10H13ClN2O2/c1-15-9-4-2-8(3-5-9)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
• InChIKey: CNYYWOOAIIXDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65536-40-5
• MDL Number: MFCD02671069
• PubChem SID: 162048452
• PubChem CID: 253842

CALCULATED PROPERTIES

• Acid pKa: 14.219151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6079053
• LogD (pH = 7.4): 1.6079053
• Log P: 1.6079053
• Molar Refractivity: 60.3009 cm^3
• Polarizability: 22.566545 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

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

Product Information

• Purity: >95%