(2-cyanophenyl)urea

• ChemBase ID: 253207
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: C(=O)(Nc1c(C#N)cccc1)N
• Canonical SMILES: N#Cc1ccccc1NC(=O)N
• InChI: InChI=1S/C8H7N3O/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
• InChIKey: QUAYEHVOVRZTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanophenyl)urea
• IUPAC Traditional name: 2-cyanophenylurea
• Synonyms: N-(2-cyanophenyl)urea

Database IDs

• CAS Number: 55441-25-3
• MDL Number: MFCD09040388
• PubChem SID: 164309117
• PubChem CID: 13155570

CALCULATED PROPERTIES

• Acid pKa: 12.182152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73350674
• LogD (pH = 7.4): 0.7335
• Log P: 0.73350686
• Molar Refractivity: 45.3193 cm^3
• Polarizability: 16.345413 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%