(3-chloro-2-methylphenyl)urea

• ChemBase ID: 289936
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: O=C(N)Nc1cccc(Cl)c1C
• Canonical SMILES: Cc1c(NC(=O)N)cccc1Cl
• InChI: InChI=1S/C8H9ClN2O/c1-5-6(9)3-2-4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: WLRTWKLFJILMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methylphenyl)urea
• IUPAC Traditional name: 3-chloro-2-methylphenylurea
• Synonyms: 1-(3-Chloro-2-methylphenyl)urea

Database IDs

• CAS Number: 98490-67-6
• PubChem SID: 180675467
• PubChem CID: 11252403

CALCULATED PROPERTIES

• Acid pKa: 13.640748
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9948767
• LogD (pH = 7.4): 1.9948765
• Log P: 1.9948767
• Molar Refractivity: 49.4437 cm^3
• Polarizability: 18.163036 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%