[(2-chlorophenyl)methyl]urea

• ChemBase ID: 270297
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(NCc1c(Cl)cccc1)N
• Canonical SMILES: NC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C8H9ClN2O/c9-7-4-2-1-3-6(7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: HHMVBUXOIGWQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl]urea
• IUPAC Traditional name: (2-chlorophenyl)methylurea
• Synonyms: [(2-chlorophenyl)methyl]urea

Database IDs

• MDL Number: MFCD01314628
• PubChem SID: 164326207
• PubChem CID: 1484506

CALCULATED PROPERTIES

• Acid pKa: 14.02783
• 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: 18.248098 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%