1-(4-chlorophenyl)-3-cyanourea

• ChemBase ID: 60805
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: C(=O)(NC#N)Nc1ccc(Cl)cc1
• Canonical SMILES: N#CNC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
• InChIKey: IHUHHIXEUQJMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-cyanourea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-cyanourea
• Synonyms: N-(4-Chlorophenyl)-N'-cyanourea

Database IDs

• MDL Number: MFCD00095536
• PubChem SID: 162026546
• PubChem CID: 4206596

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.74270344
• Log P: 1.6856478
• Molar Refractivity: 50.2581 cm^3
• Polarizability: 18.125137 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -0.6243741
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74270594

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false