[(4-chlorophenyl)methyl]urea

• ChemBase ID: 40623
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(NCc1ccc(Cl)cc1)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: KJZQYKWORLVIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl]urea
• IUPAC Traditional name: (4-chlorophenyl)methylurea
• Synonyms: N-(4-Chlorobenzyl)urea

Database IDs

• MDL Number: MFCD01314630
• PubChem SID: 162045386
• PubChem CID: 1484508

CALCULATED PROPERTIES

• Acid pKa: 14.029976
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.18836
• LogD (pH = 7.4): 1.18836
• Log P: 1.18836
• Molar Refractivity: 47.4567 cm^3
• Polarizability: 18.24366 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%