(4-cyanophenyl)urea

• ChemBase ID: 252805
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: C(=O)(Nc1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C8H7N3O/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
• InChIKey: YLFRZTMXDWOXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanophenyl)urea
• IUPAC Traditional name: 4-cyanophenylurea
• Synonyms: N-(4-cyanophenyl)urea

Database IDs

• CAS Number: 86065-51-2
• MDL Number: MFCD08691151
• PubChem SID: 164308715
• PubChem CID: 16227435

CALCULATED PROPERTIES

• Acid pKa: 13.44341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73350686
• LogD (pH = 7.4): 0.73350644
• Log P: 0.73350686
• Molar Refractivity: 45.3193 cm^3
• Polarizability: 16.343317 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%