(3,4-dichlorophenyl)urea

• ChemBase ID: 68494
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: N(C(=O)N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: CYESCLHCWJKRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)urea
• IUPAC Traditional name: (3,4-dichlorophenyl)urea
• Synonyms: 1-(3,4-Dichlorophenyl)urea

Database IDs

• CAS Number: 2327-02-8
• MDL Number: MFCD00025417
• PubChem SID: 162034225
• PubChem CID: 16854

CALCULATED PROPERTIES

• Acid pKa: 13.45363
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0855
• LogD (pH = 7.4): 2.0854995
• Log P: 2.0855
• Molar Refractivity: 49.2073 cm^3
• Polarizability: 18.377668 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%